Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\R eactants\Cyclohexadiene\Min(6-31G(d)).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.49536 1.00619 0. C 1.64475 0.31372 0.03046 C 1.64275 -1.14227 -0.1296 C 0.49158 -1.83188 -0.0974 C -0.83087 -1.15911 0.13456 C -0.82868 0.33707 -0.23327 H 2.60653 -1.6241 -0.27396 H 2.60968 0.79278 0.17633 H 0.46372 2.08709 0.10936 H 0.45685 -2.91251 -0.20859 H -1.6301 -1.67595 -0.43137 H -1.09268 -1.27797 1.20883 H -1.08917 0.45668 -1.30778 H -1.62701 0.85605 0.33195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3422 estimate D2E/DX2 ! ! R2 R(1,6) 1.5017 estimate D2E/DX2 ! ! R3 R(1,9) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.4648 estimate D2E/DX2 ! ! R5 R(2,8) 1.0871 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,7) 1.0871 estimate D2E/DX2 ! ! R8 R(4,5) 1.5018 estimate D2E/DX2 ! ! R9 R(4,10) 1.0869 estimate D2E/DX2 ! ! R10 R(5,6) 1.5407 estimate D2E/DX2 ! ! R11 R(5,11) 1.1073 estimate D2E/DX2 ! ! R12 R(5,12) 1.1121 estimate D2E/DX2 ! ! R13 R(6,13) 1.1121 estimate D2E/DX2 ! ! R14 R(6,14) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.915 estimate D2E/DX2 ! ! A2 A(2,1,9) 122.3927 estimate D2E/DX2 ! ! A3 A(6,1,9) 115.6633 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6089 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.3968 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.9939 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6121 estimate D2E/DX2 ! ! A8 A(2,3,7) 116.9914 estimate D2E/DX2 ! ! A9 A(4,3,7) 122.3965 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.9214 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.3938 estimate D2E/DX2 ! ! A12 A(5,4,10) 115.6629 estimate D2E/DX2 ! ! A13 A(4,5,6) 113.3848 estimate D2E/DX2 ! ! A14 A(4,5,11) 110.3376 estimate D2E/DX2 ! ! A15 A(4,5,12) 107.9772 estimate D2E/DX2 ! ! A16 A(6,5,11) 109.4058 estimate D2E/DX2 ! ! A17 A(6,5,12) 109.5569 estimate D2E/DX2 ! ! A18 A(11,5,12) 105.8965 estimate D2E/DX2 ! ! A19 A(1,6,5) 113.3816 estimate D2E/DX2 ! ! A20 A(1,6,13) 107.9797 estimate D2E/DX2 ! ! A21 A(1,6,14) 110.3362 estimate D2E/DX2 ! ! A22 A(5,6,13) 109.5596 estimate D2E/DX2 ! ! A23 A(5,6,14) 109.405 estimate D2E/DX2 ! ! A24 A(13,6,14) 105.8971 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.6519 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.5867 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -179.605 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.6336 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 23.4103 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -98.1757 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 146.522 estimate D2E/DX2 ! ! D8 D(9,1,6,5) -158.5072 estimate D2E/DX2 ! ! D9 D(9,1,6,13) 79.9069 estimate D2E/DX2 ! ! D10 D(9,1,6,14) -35.3955 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -10.5945 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 169.3569 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 169.1794 estimate D2E/DX2 ! ! D14 D(8,2,3,7) -10.8692 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.501 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -179.7227 estimate D2E/DX2 ! ! D17 D(7,3,4,5) 178.5503 estimate D2E/DX2 ! ! D18 D(7,3,4,10) 0.3286 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 23.2656 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 146.3817 estimate D2E/DX2 ! ! D21 D(3,4,5,12) -98.3172 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -158.4002 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -35.2841 estimate D2E/DX2 ! ! D24 D(10,4,5,12) 80.017 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -32.5304 estimate D2E/DX2 ! ! D26 D(4,5,6,13) 88.1669 estimate D2E/DX2 ! ! D27 D(4,5,6,14) -156.1532 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -156.1578 estimate D2E/DX2 ! ! D29 D(11,5,6,13) -35.4606 estimate D2E/DX2 ! ! D30 D(11,5,6,14) 80.2194 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 88.1639 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -151.1388 estimate D2E/DX2 ! ! D33 D(12,5,6,14) -35.4588 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495356 1.006192 0.000000 2 6 0 1.644747 0.313725 0.030459 3 6 0 1.642747 -1.142269 -0.129600 4 6 0 0.491576 -1.831881 -0.097401 5 6 0 -0.830870 -1.159111 0.134561 6 6 0 -0.828677 0.337070 -0.233271 7 1 0 2.606525 -1.624102 -0.273962 8 1 0 2.609678 0.792783 0.176327 9 1 0 0.463719 2.087092 0.109364 10 1 0 0.456854 -2.912507 -0.208587 11 1 0 -1.630102 -1.675945 -0.431372 12 1 0 -1.092677 -1.277968 1.208830 13 1 0 -1.089167 0.456685 -1.307780 14 1 0 -1.627012 0.856055 0.331954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342214 0.000000 3 C 2.439096 1.464767 0.000000 4 C 2.839746 2.439216 1.342310 0.000000 5 C 2.542739 2.882492 2.487739 1.501762 0.000000 6 C 1.501733 2.487554 2.882209 2.542809 1.540734 7 H 3.383864 2.184688 1.087139 2.132453 3.492677 8 H 2.132368 1.087137 2.184714 3.383806 3.955882 9 H 1.086879 2.132108 3.446155 3.924523 3.494915 10 H 3.924435 3.446274 2.132211 1.086886 2.202358 11 H 3.449277 3.859626 3.329777 2.153455 1.107325 12 H 3.033234 3.378688 3.048336 2.126715 1.112081 13 H 2.126725 3.047229 3.377590 3.033364 2.181252 14 H 2.153411 3.330079 3.859748 3.449313 2.175707 6 7 8 9 10 6 C 0.000000 7 H 3.955814 0.000000 8 H 3.492525 2.458476 0.000000 9 H 2.202331 4.302501 2.506962 0.000000 10 H 3.494703 2.507059 4.302556 5.009704 0.000000 11 H 2.175720 4.239867 4.943647 4.340153 2.436002 12 H 2.181215 4.000322 4.365948 3.867147 2.661172 13 H 1.112085 4.365386 3.999624 2.660447 3.866505 14 H 1.107323 4.943799 4.240019 2.436422 4.340132 11 12 13 14 11 H 0.000000 12 H 1.771292 0.000000 13 H 2.368293 3.056527 0.000000 14 H 2.644560 2.368223 1.771299 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122911 -1.418819 -0.049244 2 6 0 1.272307 -0.726361 -0.079703 3 6 0 1.270319 0.729633 0.080356 4 6 0 0.119153 1.419254 0.048157 5 6 0 -1.203298 0.746495 -0.183805 6 6 0 -1.201117 -0.749687 0.184027 7 1 0 2.234101 1.211458 0.224718 8 1 0 2.237234 -1.205427 -0.225571 9 1 0 0.091265 -2.499719 -0.158608 10 1 0 0.084440 2.499880 0.159343 11 1 0 -2.002526 1.263335 0.382128 12 1 0 -1.465104 0.865354 -1.258074 13 1 0 -1.461608 -0.869299 1.258536 14 1 0 -1.999456 -1.268665 -0.381198 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0829774 5.0085988 2.6458644 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.232267547148 -2.681179619150 -0.093057759584 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.232267547148 -2.681179619150 -0.093057759584 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.232267547148 -2.681179619150 -0.093057759584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.232267547148 -2.681179619150 -0.093057759584 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.404312269641 -1.372624083062 -0.150616927866 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.404312269641 -1.372624083062 -0.150616927866 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.404312269641 -1.372624083062 -0.150616927866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.404312269641 -1.372624083062 -0.150616927866 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.400554922119 1.378805858338 0.151850747238 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.400554922119 1.378805858338 0.151850747238 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.400554922119 1.378805858338 0.151850747238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.400554922119 1.378805858338 0.151850747238 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.225167469685 2.682001153201 0.091003455485 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.225167469685 2.682001153201 0.091003455485 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.225167469685 2.682001153201 0.091003455485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.225167469685 2.682001153201 0.091003455485 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.273903509687 1.410670180054 -0.347341197752 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.273903509687 1.410670180054 -0.347341197752 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.273903509687 1.410670180054 -0.347341197752 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.273903509687 1.410670180054 -0.347341197752 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.269782055136 -1.416702188376 0.347760545160 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.269782055136 -1.416702188376 0.347760545160 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.269782055136 -1.416702188376 0.347760545160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.269782055136 -1.416702188376 0.347760545160 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.221838710098 2.289323638121 0.424655391233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.221838710098 2.289323638121 0.424655391233 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.227760323706 -2.277927154279 -0.426267499418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.227760323706 -2.277927154279 -0.426267499418 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.172465871376 -4.723784115811 -0.299725768381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.172465871376 -4.723784115811 -0.299725768381 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.159568804848 4.724088872357 0.301114545296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.159568804848 4.724088872357 0.301114545296 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.784225259758 2.387357030040 0.722117181811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.784225259758 2.387357030040 0.722117181811 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.768645234869 1.635281333749 -2.377415400801 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.768645234869 1.635281333749 -2.377415400801 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.762038631458 -1.642737825022 2.378288282481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.762038631458 -1.642737825022 2.378288282481 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.778424446559 -2.397429585184 -0.720359908300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.778424446559 -2.397429585184 -0.720359908300 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3682092253 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417410056 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18633 -10.18613 -10.18067 -10.18065 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83031 -0.73572 -0.73539 -0.61223 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47827 -0.44090 -0.41875 Alpha occ. eigenvalues -- -0.40870 -0.38384 -0.36355 -0.32909 -0.31185 Alpha occ. eigenvalues -- -0.30072 -0.20323 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09760 0.13408 0.13695 Alpha virt. eigenvalues -- 0.14994 0.16859 0.17481 0.19444 0.21608 Alpha virt. eigenvalues -- 0.23695 0.26276 0.26638 0.34701 0.42541 Alpha virt. eigenvalues -- 0.48709 0.50183 0.52888 0.54716 0.58422 Alpha virt. eigenvalues -- 0.58828 0.60864 0.61082 0.63701 0.64831 Alpha virt. eigenvalues -- 0.65626 0.66085 0.71670 0.73288 0.76725 Alpha virt. eigenvalues -- 0.83293 0.85250 0.85697 0.86755 0.87682 Alpha virt. eigenvalues -- 0.90708 0.91014 0.93842 0.94473 0.96801 Alpha virt. eigenvalues -- 1.04630 1.06101 1.07665 1.16840 1.23533 Alpha virt. eigenvalues -- 1.34771 1.36521 1.41159 1.49502 1.51538 Alpha virt. eigenvalues -- 1.58273 1.62128 1.72404 1.75338 1.85132 Alpha virt. eigenvalues -- 1.87257 1.87504 1.93247 1.96251 2.00913 Alpha virt. eigenvalues -- 2.04285 2.06421 2.16603 2.19653 2.21808 Alpha virt. eigenvalues -- 2.23956 2.33850 2.36154 2.39499 2.51272 Alpha virt. eigenvalues -- 2.54013 2.56774 2.61878 2.67862 2.69140 Alpha virt. eigenvalues -- 2.74916 2.96047 3.20068 4.09482 4.16577 Alpha virt. eigenvalues -- 4.17124 4.36357 4.39089 4.62055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18633 -10.18613 -10.18067 -10.18065 -10.17818 1 1 C 1S 0.01532 0.01678 0.06986 0.97742 -0.11584 2 2S 0.00049 0.00064 0.00340 0.04867 -0.00623 3 2PX 0.00014 0.00007 0.00001 -0.00016 -0.00021 4 2PY -0.00014 -0.00001 -0.00001 0.00015 -0.00021 5 2PZ 0.00000 -0.00003 -0.00001 0.00004 -0.00002 6 3S 0.00305 0.00521 -0.00028 -0.01528 0.00507 7 3PX -0.00189 -0.00171 0.00004 0.00012 0.00115 8 3PY 0.00120 0.00218 0.00015 -0.00259 0.00148 9 3PZ 0.00024 0.00038 -0.00008 -0.00035 0.00010 10 4XX -0.00043 -0.00042 -0.00061 -0.00905 0.00089 11 4YY -0.00023 -0.00027 -0.00066 -0.00915 0.00096 12 4ZZ -0.00033 -0.00026 -0.00071 -0.00939 0.00099 13 4XY 0.00008 0.00011 0.00003 0.00015 -0.00002 14 4XZ 0.00002 0.00005 0.00002 -0.00003 0.00001 15 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 16 2 C 1S 0.00047 0.00100 0.02064 0.15598 0.67716 17 2S -0.00012 0.00018 0.00090 0.00714 0.03365 18 2PX 0.00011 0.00000 0.00003 0.00034 -0.00009 19 2PY -0.00001 0.00004 -0.00010 0.00017 -0.00008 20 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 21 3S 0.00042 -0.00280 -0.00058 0.00414 -0.00782 22 3PX -0.00015 0.00131 0.00036 -0.00283 0.00121 23 3PY -0.00032 -0.00148 -0.00006 -0.00030 0.00076 24 3PZ 0.00000 -0.00014 0.00003 0.00025 -0.00009 25 4XX 0.00000 0.00005 -0.00021 -0.00171 -0.00637 26 4YY 0.00002 0.00002 -0.00024 -0.00175 -0.00667 27 4ZZ -0.00010 0.00005 -0.00024 -0.00168 -0.00663 28 4XY 0.00004 0.00001 -0.00005 -0.00005 0.00006 29 4XZ -0.00001 -0.00002 0.00001 -0.00001 -0.00004 30 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 31 3 C 1S 0.00050 -0.00099 0.15659 -0.00200 0.70655 32 2S -0.00012 -0.00018 0.00716 -0.00013 0.03513 33 2PX 0.00011 0.00000 0.00034 -0.00002 -0.00010 34 2PY 0.00001 0.00004 -0.00016 0.00012 0.00007 35 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 36 3S 0.00034 0.00281 0.00403 -0.00117 -0.00858 37 3PX -0.00011 -0.00132 -0.00276 0.00076 0.00138 38 3PY 0.00037 -0.00147 0.00030 0.00002 -0.00063 39 3PZ 0.00001 -0.00014 -0.00025 0.00001 0.00011 40 4XX 0.00000 -0.00005 -0.00172 0.00004 -0.00663 41 4YY 0.00002 -0.00002 -0.00176 0.00002 -0.00693 42 4ZZ -0.00010 -0.00005 -0.00169 0.00000 -0.00690 43 4XY -0.00004 0.00001 0.00005 0.00004 -0.00007 44 4XZ 0.00001 -0.00002 0.00001 -0.00001 0.00004 45 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00002 46 4 C 1S 0.01591 -0.01631 0.97732 -0.07284 -0.11960 47 2S 0.00051 -0.00062 0.04866 -0.00370 -0.00643 48 2PX 0.00015 -0.00007 -0.00016 0.00003 -0.00021 49 2PY 0.00014 0.00000 -0.00015 0.00003 0.00021 50 2PZ 0.00000 -0.00003 -0.00004 0.00002 0.00002 51 3S 0.00321 -0.00511 -0.01517 0.00194 0.00542 52 3PX -0.00195 0.00164 0.00012 0.00002 0.00120 53 3PY -0.00127 0.00215 0.00255 -0.00052 -0.00162 54 3PZ -0.00025 0.00037 0.00035 0.00003 -0.00010 55 4XX -0.00045 0.00041 -0.00905 0.00071 0.00091 56 4YY -0.00024 0.00027 -0.00915 0.00067 0.00099 57 4ZZ -0.00033 0.00025 -0.00940 0.00066 0.00102 58 4XY -0.00008 0.00011 -0.00015 0.00000 0.00002 59 4XZ -0.00003 0.00005 0.00003 -0.00002 -0.00001 60 4YZ -0.00004 -0.00004 0.00002 -0.00001 0.00000 61 5 C 1S 0.71356 -0.69028 -0.02280 0.00237 0.00216 62 2S 0.03585 -0.03519 -0.00136 0.00005 0.00007 63 2PX 0.00006 -0.00004 -0.00023 -0.00004 -0.00004 64 2PY 0.00004 0.00005 -0.00005 0.00011 -0.00001 65 2PZ -0.00003 -0.00003 -0.00007 0.00009 0.00002 66 3S -0.01111 0.01893 0.00440 -0.00105 -0.00069 67 3PX -0.00095 0.00149 0.00218 -0.00019 -0.00029 68 3PY -0.00115 -0.00226 0.00017 -0.00006 0.00002 69 3PZ 0.00014 0.00088 0.00036 -0.00064 -0.00014 70 4XX -0.00653 0.00610 -0.00012 0.00000 0.00004 71 4YY -0.00673 0.00593 -0.00004 0.00000 0.00002 72 4ZZ -0.00645 0.00603 0.00012 -0.00005 -0.00004 73 4XY -0.00003 -0.00001 -0.00019 0.00000 0.00004 74 4XZ -0.00002 0.00006 -0.00005 -0.00001 0.00002 75 4YZ 0.00009 0.00002 -0.00005 -0.00002 0.00002 76 6 C 1S 0.69010 0.71374 -0.00096 -0.02284 0.00210 77 2S 0.03465 0.03637 -0.00014 -0.00135 0.00005 78 2PX 0.00006 0.00004 -0.00007 -0.00022 -0.00004 79 2PY -0.00004 0.00005 -0.00010 0.00007 0.00001 80 2PZ 0.00004 -0.00003 -0.00008 0.00009 -0.00002 81 3S -0.01047 -0.01929 -0.00041 0.00450 -0.00054 82 3PX -0.00091 -0.00151 0.00013 0.00218 -0.00024 83 3PY 0.00122 -0.00223 0.00003 -0.00017 0.00001 84 3PZ -0.00017 0.00088 0.00058 -0.00045 0.00012 85 4XX -0.00632 -0.00632 -0.00002 -0.00012 0.00004 86 4YY -0.00653 -0.00615 -0.00001 -0.00004 0.00001 87 4ZZ -0.00624 -0.00624 -0.00003 0.00013 -0.00005 88 4XY 0.00003 -0.00001 0.00003 0.00019 -0.00004 89 4XZ 0.00002 0.00006 0.00002 0.00004 -0.00002 90 4YZ 0.00009 -0.00002 -0.00002 -0.00005 0.00002 91 7 H 1S -0.00004 0.00007 -0.00006 -0.00003 -0.00032 92 2S 0.00010 0.00040 0.00074 -0.00005 0.00116 93 8 H 1S -0.00003 -0.00007 -0.00004 -0.00005 -0.00031 94 2S 0.00011 -0.00039 0.00006 0.00074 0.00114 95 9 H 1S -0.00007 -0.00004 -0.00003 -0.00041 0.00003 96 2S 0.00034 0.00029 0.00017 0.00143 0.00009 97 10 H 1S -0.00008 0.00004 -0.00041 0.00003 0.00004 98 2S 0.00035 -0.00029 0.00144 -0.00004 0.00010 99 11 H 1S -0.00006 -0.00018 -0.00008 0.00007 0.00002 100 2S 0.00181 -0.00203 0.00023 0.00034 0.00007 101 12 H 1S -0.00007 -0.00025 -0.00022 -0.00004 0.00001 102 2S 0.00208 -0.00187 0.00046 -0.00029 -0.00008 103 13 H 1S -0.00008 0.00025 -0.00008 -0.00022 0.00001 104 2S 0.00201 0.00194 -0.00022 0.00050 -0.00008 105 14 H 1S -0.00006 0.00018 0.00006 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00037 0.00018 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17786 -0.83031 -0.73572 -0.73539 -0.61223 1 1 C 1S -0.10724 -0.09347 0.01631 0.12672 0.01631 2 2S -0.00583 0.17801 -0.03172 -0.24690 -0.03187 3 2PX -0.00015 0.00895 -0.11159 -0.01318 -0.17699 4 2PY -0.00016 0.05393 -0.01282 -0.01904 -0.01016 5 2PZ 0.00000 0.00486 0.00822 -0.00474 0.02470 6 3S 0.00869 0.11457 -0.02790 -0.19575 -0.04512 7 3PX 0.00109 -0.00190 -0.01984 0.00200 -0.04359 8 3PY 0.00331 0.00371 -0.00461 0.00235 -0.00777 9 3PZ 0.00017 0.00040 0.00139 -0.00046 0.00626 10 4XX 0.00069 0.00322 0.00215 -0.00285 0.00231 11 4YY 0.00080 0.00207 -0.00015 -0.00072 -0.00005 12 4ZZ 0.00091 -0.00996 0.00191 0.01206 0.00186 13 4XY -0.00005 0.00093 -0.00965 -0.00133 -0.00824 14 4XZ 0.00003 -0.00143 -0.00119 0.00185 -0.00179 15 4YZ -0.00001 0.00130 0.00058 -0.00177 0.00137 16 2 C 1S 0.70877 -0.09459 0.10808 0.06891 0.08168 17 2S 0.03580 0.18050 -0.21121 -0.13693 -0.16628 18 2PX -0.00019 -0.05325 -0.00012 0.06311 0.01265 19 2PY 0.00029 0.02121 -0.03877 0.08342 0.10016 20 2PZ 0.00003 0.00598 -0.00463 0.00088 0.01327 21 3S -0.01794 0.11777 -0.15285 -0.08946 -0.12216 22 3PX 0.00411 -0.00427 -0.01038 -0.00998 -0.02887 23 3PY -0.00308 0.00419 -0.00732 0.01927 0.02987 24 3PZ -0.00056 0.00031 -0.00002 0.00162 0.00661 25 4XX -0.00636 0.00286 0.00094 -0.00651 -0.00383 26 4YY -0.00621 0.00287 -0.00502 0.00725 0.00766 27 4ZZ -0.00664 -0.01027 0.01067 0.00617 0.00662 28 4XY 0.00016 0.00053 0.00081 -0.00515 0.00011 29 4XZ 0.00000 -0.00115 0.00118 0.00104 0.00078 30 4YZ 0.00006 0.00142 -0.00212 0.00027 0.00006 31 3 C 1S -0.67965 -0.09458 0.10518 -0.07328 -0.08169 32 2S -0.03435 0.18046 -0.20545 0.14547 0.16630 33 2PX 0.00019 -0.05316 -0.00283 -0.06325 -0.01288 34 2PY 0.00030 -0.02136 0.04212 0.08160 0.10010 35 2PZ 0.00003 -0.00608 0.00478 0.00057 0.01311 36 3S 0.01759 0.11777 -0.14910 0.09566 0.12220 37 3PX -0.00405 -0.00428 -0.00997 0.01035 0.02878 38 3PY -0.00312 -0.00421 0.00808 0.01898 0.02994 39 3PZ -0.00057 -0.00033 0.00011 0.00158 0.00658 40 4XX 0.00608 0.00286 0.00121 0.00649 0.00383 41 4YY 0.00593 0.00287 -0.00532 -0.00706 -0.00766 42 4ZZ 0.00636 -0.01027 0.01042 -0.00660 -0.00662 43 4XY 0.00016 -0.00053 -0.00100 -0.00507 0.00015 44 4XZ 0.00000 0.00116 -0.00113 0.00109 0.00078 45 4YZ -0.00006 0.00142 -0.00212 -0.00019 -0.00007 46 4 C 1S 0.10187 -0.09344 0.01112 -0.12729 -0.01628 47 2S 0.00554 0.17796 -0.02162 0.24803 0.03182 48 2PX 0.00014 0.00907 -0.11098 0.01775 0.17700 49 2PY -0.00015 -0.05390 0.01173 -0.01952 -0.00970 50 2PZ 0.00001 -0.00471 -0.00844 -0.00418 0.02475 51 3S -0.00846 0.11451 -0.01988 0.19676 0.04506 52 3PX -0.00104 -0.00190 -0.01992 -0.00120 0.04360 53 3PY 0.00325 -0.00371 0.00464 0.00215 -0.00765 54 3PZ 0.00016 -0.00037 -0.00142 -0.00033 0.00629 55 4XX -0.00065 0.00323 0.00222 0.00277 -0.00228 56 4YY -0.00075 0.00206 -0.00008 0.00071 0.00001 57 4ZZ -0.00086 -0.00996 0.00141 -0.01213 -0.00185 58 4XY -0.00005 -0.00092 0.00960 -0.00172 -0.00825 59 4XZ 0.00003 0.00143 0.00124 0.00180 -0.00175 60 4YZ 0.00001 0.00129 0.00065 0.00176 -0.00138 61 5 C 1S -0.00153 -0.08890 -0.11167 -0.06270 0.09967 62 2S -0.00028 0.16583 0.21619 0.12086 -0.20101 63 2PX 0.00004 0.03814 -0.02208 0.04529 0.01767 64 2PY 0.00000 -0.01947 -0.03843 0.06675 -0.09943 65 2PZ -0.00002 0.01072 0.00821 0.00025 0.02948 66 3S 0.00342 0.13041 0.18610 0.10561 -0.19900 67 3PX 0.00111 0.00740 -0.01038 0.00709 0.01105 68 3PY -0.00059 -0.00397 -0.00501 0.01497 -0.03775 69 3PZ 0.00049 -0.00117 0.00151 -0.00206 0.01316 70 4XX -0.00009 0.00180 -0.00520 0.00620 0.00042 71 4YY -0.00005 0.00132 0.00338 -0.00682 0.01031 72 4ZZ -0.00004 -0.00319 0.00001 -0.00075 -0.00400 73 4XY -0.00001 0.00047 -0.00168 0.00414 0.00250 74 4XZ 0.00002 0.00094 -0.00124 0.00101 0.00146 75 4YZ -0.00004 -0.00087 -0.00144 0.00245 -0.00405 76 6 C 1S 0.00163 -0.08891 -0.10901 0.06718 -0.09968 77 2S 0.00029 0.16585 0.21108 -0.12954 0.20103 78 2PX -0.00005 0.03810 -0.02403 -0.04452 -0.01739 79 2PY 0.00000 0.01956 0.04105 0.06501 -0.09945 80 2PZ -0.00002 -0.01074 -0.00820 0.00060 0.02947 81 3S -0.00345 0.13043 0.18163 -0.11309 0.19903 82 3PX -0.00112 0.00739 -0.01068 -0.00671 -0.01094 83 3PY -0.00059 0.00399 0.00558 0.01474 -0.03776 84 3PZ 0.00049 0.00116 -0.00159 -0.00199 0.01316 85 4XX 0.00009 0.00180 -0.00546 -0.00600 -0.00043 86 4YY 0.00006 0.00131 0.00366 0.00669 -0.01030 87 4ZZ 0.00004 -0.00319 0.00004 0.00075 0.00400 88 4XY -0.00001 -0.00047 0.00181 0.00403 0.00253 89 4XZ 0.00002 -0.00094 0.00128 0.00097 0.00145 90 4YZ 0.00004 -0.00087 -0.00154 -0.00239 0.00406 91 7 H 1S 0.00030 0.03719 -0.06296 0.04065 0.07812 92 2S -0.00035 0.00396 -0.01380 0.00207 0.02241 93 8 H 1S -0.00031 0.03719 -0.06457 -0.03803 -0.07811 94 2S 0.00040 0.00395 -0.01387 -0.00149 -0.02240 95 9 H 1S 0.00007 0.03731 -0.00537 -0.07603 -0.00677 96 2S 0.00029 0.00380 -0.00176 -0.01646 -0.00275 97 10 H 1S -0.00007 0.03730 -0.00226 0.07620 0.00675 98 2S -0.00029 0.00380 -0.00108 0.01653 0.00273 99 11 H 1S -0.00008 0.03980 0.07136 0.03911 -0.09367 100 2S -0.00011 0.00520 0.01536 0.00842 -0.03605 101 12 H 1S -0.00010 0.04224 0.06732 0.03754 -0.09243 102 2S 0.00013 0.00202 0.01534 0.00560 -0.03348 103 13 H 1S 0.00010 0.04226 0.06572 -0.04025 0.09243 104 2S -0.00014 0.00202 0.01510 -0.00623 0.03348 105 14 H 1S 0.00008 0.03980 0.06971 -0.04198 0.09368 106 2S 0.00012 0.00520 0.01500 -0.00904 0.03605 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50003 -0.47827 -0.44090 -0.41875 1 1 C 1S -0.10291 0.00687 0.05636 -0.03368 0.00098 2 2S 0.21020 -0.01445 -0.11788 0.06923 -0.00219 3 2PX -0.00097 0.00888 0.07446 0.02570 0.27573 4 2PY -0.07194 0.21200 0.11424 -0.02904 0.02938 5 2PZ -0.00544 0.01751 0.04619 0.07946 -0.04481 6 3S 0.17033 -0.03054 -0.11285 0.10007 -0.02278 7 3PX -0.01065 -0.00306 0.03209 0.00653 0.08239 8 3PY -0.04304 0.07100 0.05189 -0.00773 -0.00392 9 3PZ -0.00319 0.00525 0.02091 0.03992 -0.01914 10 4XX -0.00756 -0.00271 0.01119 -0.00916 0.00183 11 4YY 0.00439 -0.00176 -0.01041 0.00484 -0.00388 12 4ZZ -0.00847 -0.00017 0.00537 -0.00094 -0.00010 13 4XY 0.00029 0.00084 0.00119 0.00099 0.00536 14 4XZ -0.00038 0.00032 -0.00337 -0.00303 0.00177 15 4YZ 0.00151 -0.00077 0.00042 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0.00476 0.05887 0.85233 9 3PZ -0.16960 0.05376 -0.07867 -0.22357 0.09931 10 4XX -0.21279 0.68321 -0.29751 0.13701 0.62352 11 4YY -0.23546 -0.34754 0.40927 0.04719 -0.50592 12 4ZZ 0.39314 -0.41819 0.00501 -0.09940 -0.22939 13 4XY -0.03548 0.42240 0.68110 0.68684 -0.05254 14 4XZ -0.00383 0.05629 0.10122 0.02870 -0.13824 15 4YZ -0.10808 -0.00781 0.01571 -0.07993 -0.01776 16 2 C 1S -0.05515 0.02933 0.02171 -0.00172 0.06893 17 2S -0.26077 -0.14737 -0.12188 -0.12384 -0.12083 18 2PX -0.12191 0.40781 0.20047 0.30883 0.09508 19 2PY -0.12307 0.32825 -0.02883 0.35840 -0.04402 20 2PZ 0.01377 -0.00121 -0.02664 0.01042 -0.01939 21 3S 2.81237 -1.18160 -0.94926 -0.20036 -2.16313 22 3PX -1.68429 0.58662 0.38159 0.92097 0.91863 23 3PY 0.31318 0.23215 0.46239 1.51782 -0.71925 24 3PZ 0.16267 -0.06129 -0.01628 0.13996 -0.13545 25 4XX 0.47939 -0.20675 -0.52581 -0.62779 0.36506 26 4YY -0.13466 -0.13693 0.29265 0.50833 -0.49542 27 4ZZ -0.39257 0.27756 0.15153 0.06855 0.33070 28 4XY 0.16821 -0.46070 -0.09949 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-0.05174 69 3PZ -0.04574 0.12828 0.08864 0.07029 0.15521 70 4XX -0.55897 0.09673 0.19146 -0.36849 -0.01859 71 4YY 0.60065 -0.16316 -0.08219 0.36407 0.06110 72 4ZZ -0.13193 0.12482 -0.19656 -0.02669 -0.16577 73 4XY -0.09546 -0.16170 0.33516 -0.12513 0.36781 74 4XZ -0.09021 -0.11216 0.17837 -0.07415 0.03745 75 4YZ -0.25664 -0.15806 0.04720 -0.14768 -0.00336 76 6 C 1S 0.01110 0.01243 -0.04067 0.00202 0.04651 77 2S -0.19501 -0.01700 0.10978 0.00215 0.02326 78 2PX 0.11391 -0.07621 0.20479 0.12058 -0.13459 79 2PY -0.23029 0.09946 -0.09603 -0.14939 0.06489 80 2PZ 0.03762 0.01871 -0.03742 0.00370 0.02630 81 3S 0.76072 -0.15822 0.76910 0.22421 -1.45432 82 3PX 0.72328 -0.11720 0.38324 0.53128 -0.40364 83 3PY -0.60358 -0.11194 -0.26219 -0.77444 -0.05256 84 3PZ -0.04742 -0.12842 -0.08949 0.06848 0.15640 85 4XX 0.56043 0.09121 0.19206 0.36911 0.01693 86 4YY -0.60257 -0.15616 -0.08287 -0.36459 -0.05945 87 4ZZ 0.13286 0.12202 -0.19643 0.02682 0.16563 88 4XY -0.09067 0.16214 -0.33386 -0.12262 0.36803 89 4XZ -0.09061 0.11368 -0.17904 -0.07491 0.03795 90 4YZ 0.25495 -0.16107 0.04673 0.14744 0.00291 91 7 H 1S 0.09962 -0.06214 0.18070 0.00697 0.29056 92 2S -0.38991 -0.07346 -0.10596 0.01252 0.09975 93 8 H 1S -0.10004 -0.06190 0.18085 -0.00710 -0.29055 94 2S 0.38897 -0.07534 -0.10649 -0.01260 -0.09969 95 9 H 1S 0.15257 0.15952 -0.21712 -0.04069 0.22387 96 2S -0.31310 0.03430 0.09622 -0.00729 0.04002 97 10 H 1S -0.15159 0.16058 -0.21707 0.04085 -0.22385 98 2S 0.31382 0.03239 0.09588 0.00750 -0.04033 99 11 H 1S 0.10635 -0.08129 0.07906 0.01892 0.03142 100 2S 0.03518 0.00346 0.01526 -0.02225 -0.12808 101 12 H 1S 0.07843 -0.01134 0.00517 0.03301 -0.01153 102 2S -0.03993 0.05821 0.00893 -0.00768 -0.02621 103 13 H 1S -0.07859 -0.01055 0.00523 -0.03281 0.01144 104 2S 0.04045 0.05756 0.00888 0.00800 0.02591 105 14 H 1S -0.10685 -0.08019 0.07908 -0.01907 -0.03135 106 2S -0.03541 0.00369 0.01537 0.02216 0.12848 101 102 103 104 105 V V V V V Eigenvalues -- 4.09482 4.16577 4.17124 4.36357 4.39089 1 1 C 1S -0.16079 0.29516 -0.13929 -0.26710 0.05375 2 2S 1.13855 -1.82395 0.78643 1.55308 -0.20814 3 2PX 0.08411 -0.01714 -0.17224 -0.03224 0.17192 4 2PY 0.06943 0.04789 -0.06463 -0.14167 0.07253 5 2PZ 0.00124 0.00960 0.00264 -0.01235 -0.01296 6 3S 0.21838 -0.92555 0.64755 1.75551 -0.50199 7 3PX 0.00111 -0.00635 0.23870 -0.07790 -0.29172 8 3PY -0.06509 -0.08890 0.13366 0.38559 -0.17511 9 3PZ 0.01180 -0.00420 0.01990 0.05688 0.02408 10 4XX -0.56020 1.14170 -0.55169 -1.27899 0.26353 11 4YY -0.63378 1.13906 -0.56860 -1.03585 0.20905 12 4ZZ -0.62069 1.14434 -0.50844 -1.00055 0.17512 13 4XY 0.02980 0.02902 -0.16105 -0.00759 0.14296 14 4XZ -0.00867 -0.00433 -0.01770 0.02195 0.01294 15 4YZ 0.00443 0.00607 0.02686 -0.01567 0.00518 16 2 C 1S -0.26861 0.14421 0.19118 0.08590 -0.24405 17 2S 1.78452 -0.95578 -1.03483 -0.43934 1.42844 18 2PX -0.01800 0.10085 -0.15744 -0.15317 0.11925 19 2PY 0.03940 0.14676 -0.07027 -0.10637 -0.06501 20 2PZ 0.00565 0.00254 0.00410 0.00510 -0.02432 21 3S 0.59946 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0.65221 0.36070 1.15832 42 4ZZ -1.03930 -0.56566 0.73668 0.30245 0.90343 43 4XY -0.00700 -0.05382 -0.07760 -0.12367 -0.10713 44 4XZ -0.00883 -0.00104 0.00385 0.01386 -0.00875 45 4YZ 0.01463 -0.01803 -0.01860 -0.00942 0.02261 46 4 C 1S -0.16117 -0.29587 -0.13731 -0.26728 -0.05244 47 2S 1.14102 1.82791 0.77379 1.55377 0.20109 48 2PX 0.08428 0.01578 -0.17235 -0.03339 -0.17189 49 2PY -0.06913 0.04841 0.06384 0.14186 0.07130 50 2PZ -0.00119 0.00940 -0.00291 0.01185 -0.01326 51 3S 0.21884 0.92888 0.64426 1.75722 0.49195 52 3PX 0.00097 0.00794 0.23884 -0.07561 0.29238 53 3PY 0.06525 -0.08908 -0.13479 -0.38638 -0.17095 54 3PZ -0.01136 -0.00345 -0.01981 -0.05582 0.02474 55 4XX -0.56158 -1.14484 -0.54440 -1.27996 -0.25804 56 4YY -0.63538 -1.14192 -0.56004 -1.03654 -0.20355 57 4ZZ -0.62220 -1.14694 -0.50081 -1.00113 -0.17037 58 4XY -0.02953 0.03012 0.16096 0.00750 0.14283 59 4XZ 0.00876 -0.00422 0.01734 -0.02190 0.01249 60 4YZ 0.00415 -0.00609 0.02699 -0.01571 -0.00503 61 5 C 1S -0.10953 -0.10254 -0.26758 0.21049 -0.25210 62 2S 0.65673 0.48437 1.46440 -1.14155 1.35520 63 2PX 0.04875 0.05328 -0.01470 0.09644 -0.02230 64 2PY -0.00681 0.06337 -0.02106 0.03461 0.06097 65 2PZ 0.00100 0.02266 0.00830 0.00705 -0.01431 66 3S 0.37664 0.49290 1.03985 -1.31078 1.70875 67 3PX -0.07338 -0.07427 -0.01610 -0.23917 0.01136 68 3PY 0.07763 -0.08747 0.10058 -0.06775 -0.11116 69 3PZ 0.06328 -0.06879 -0.02988 0.05072 0.00382 70 4XX -0.38095 -0.24514 -0.98939 0.92558 -0.91280 71 4YY -0.36771 -0.38822 -0.88729 0.75953 -1.08191 72 4ZZ -0.42514 -0.39375 -1.04138 0.77728 -0.93817 73 4XY 0.04473 0.08186 0.02181 0.11073 -0.00120 74 4XZ 0.01344 0.02377 0.01670 0.03930 0.00453 75 4YZ -0.00636 0.02822 -0.02386 0.06203 0.05198 76 6 C 1S -0.10938 0.10094 -0.26823 0.21166 0.25109 77 2S 0.65612 -0.47570 1.46656 -1.14830 -1.35002 78 2PX 0.04866 -0.05356 -0.01434 0.09659 0.02173 79 2PY 0.00705 0.06332 0.02057 -0.03409 0.06110 80 2PZ -0.00100 0.02257 -0.00849 -0.00728 -0.01429 81 3S 0.37573 -0.48627 1.04580 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0.02655 0.09162 -0.00666 0.01732 102 2S -0.11527 -0.19384 -0.31276 0.19979 -0.29570 103 13 H 1S 0.06051 -0.02617 0.09159 -0.00683 -0.01734 104 2S -0.11501 0.19168 -0.31387 0.20116 0.29470 105 14 H 1S 0.02638 -0.02675 0.07570 -0.03955 -0.02439 106 2S -0.16216 0.09925 -0.26471 0.15614 0.27006 106 V Eigenvalues -- 4.62055 1 1 C 1S -0.16914 2 2S 0.92130 3 2PX -0.08581 4 2PY -0.12317 5 2PZ -0.01010 6 3S 2.14028 7 3PX -0.06564 8 3PY 0.63268 9 3PZ 0.06487 10 4XX -0.95393 11 4YY -0.66631 12 4ZZ -0.59268 13 4XY -0.02036 14 4XZ 0.05726 15 4YZ 0.00381 16 2 C 1S 0.20035 17 2S -1.05558 18 2PX -0.16023 19 2PY 0.01981 20 2PZ 0.00712 21 3S -2.26891 22 3PX 0.67526 23 3PY -0.40387 24 3PZ -0.07337 25 4XX 0.85194 26 4YY 1.00353 27 4ZZ 0.70151 28 4XY 0.15685 29 4XZ 0.00589 30 4YZ 0.03668 31 3 C 1S -0.20047 32 2S 1.05595 33 2PX 0.16024 34 2PY 0.02033 35 2PZ 0.00738 36 3S 2.27004 37 3PX -0.67520 38 3PY -0.40600 39 3PZ -0.07399 40 4XX -0.85299 41 4YY -1.00326 42 4ZZ -0.70188 43 4XY 0.15734 44 4XZ 0.00575 45 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4XZ 0.00373 30 4YZ 0.00531 31 3 C 1S 1.99184 32 2S 0.70837 33 2PX 0.76087 34 2PY 0.73428 35 2PZ 0.57774 36 3S 0.50175 37 3PX 0.19952 38 3PY 0.19940 39 3PZ 0.43325 40 4XX 0.01115 41 4YY 0.00136 42 4ZZ -0.02374 43 4XY 0.01179 44 4XZ 0.00373 45 4YZ 0.00529 46 4 C 1S 1.99186 47 2S 0.70820 48 2PX 0.74669 49 2PY 0.73942 50 2PZ 0.56637 51 3S 0.52840 52 3PX 0.17772 53 3PY 0.23345 54 3PZ 0.41767 55 4XX 0.00062 56 4YY 0.01390 57 4ZZ -0.02389 58 4XY 0.00956 59 4XZ 0.00670 60 4YZ 0.00182 61 5 C 1S 1.99209 62 2S 0.67956 63 2PX 0.70647 64 2PY 0.69332 65 2PZ 0.70842 66 3S 0.59895 67 3PX 0.30020 68 3PY 0.25670 69 3PZ 0.33750 70 4XX 0.00060 71 4YY -0.00259 72 4ZZ 0.00639 73 4XY 0.00978 74 4XZ 0.00716 75 4YZ 0.00530 76 6 C 1S 1.99209 77 2S 0.67956 78 2PX 0.70648 79 2PY 0.69333 80 2PZ 0.70841 81 3S 0.59897 82 3PX 0.30000 83 3PY 0.25687 84 3PZ 0.33753 85 4XX 0.00060 86 4YY -0.00257 87 4ZZ 0.00640 88 4XY 0.00979 89 4XZ 0.00714 90 4YZ 0.00530 91 7 H 1S 0.53374 92 2S 0.34367 93 8 H 1S 0.53374 94 2S 0.34366 95 9 H 1S 0.53325 96 2S 0.34188 97 10 H 1S 0.53325 98 2S 0.34187 99 11 H 1S 0.52696 100 2S 0.33314 101 12 H 1S 0.52383 102 2S 0.32858 103 13 H 1S 0.52383 104 2S 0.32856 105 14 H 1S 0.52697 106 2S 0.33316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922720 0.670239 -0.031660 -0.037625 -0.028642 0.372557 2 C 0.670239 4.826020 0.429089 -0.031632 -0.028976 -0.030609 3 C -0.031660 0.429089 4.825961 0.670321 -0.030573 -0.028916 4 C -0.037625 -0.031632 0.670321 4.922582 0.372498 -0.028692 5 C -0.028642 -0.028976 -0.030573 0.372498 5.040346 0.362372 6 C 0.372557 -0.030609 -0.028916 -0.028692 0.362372 5.040203 7 H 0.006193 -0.049157 0.361989 -0.049848 0.006350 -0.000089 8 H -0.049867 0.362006 -0.049166 0.006189 -0.000089 0.006352 9 H 0.361658 -0.035676 0.005230 0.000226 0.004292 -0.055453 10 H 0.000226 0.005229 -0.035666 0.361639 -0.055445 0.004291 11 H 0.003496 0.000788 0.002285 -0.030331 0.365546 -0.032526 12 H 0.001148 0.003189 -0.006247 -0.041511 0.360121 -0.035363 13 H -0.041590 -0.006231 0.003171 0.001183 -0.035419 0.360232 14 H -0.030336 0.002292 0.000789 0.003494 -0.032521 0.365519 7 8 9 10 11 12 1 C 0.006193 -0.049867 0.361658 0.000226 0.003496 0.001148 2 C -0.049157 0.362006 -0.035676 0.005229 0.000788 0.003189 3 C 0.361989 -0.049166 0.005230 -0.035666 0.002285 -0.006247 4 C -0.049848 0.006189 0.000226 0.361639 -0.030331 -0.041511 5 C 0.006350 -0.000089 0.004292 -0.055445 0.365546 0.360121 6 C -0.000089 0.006352 -0.055453 0.004291 -0.032526 -0.035363 7 H 0.615775 -0.005762 -0.000167 -0.007569 -0.000145 -0.000181 8 H -0.005762 0.615777 -0.007574 -0.000167 0.000009 0.000013 9 H -0.000167 -0.007574 0.604701 0.000012 -0.000150 -0.000054 10 H -0.007569 -0.000167 0.000012 0.604668 -0.004132 0.002228 11 H -0.000145 0.000009 -0.000150 -0.004132 0.600967 -0.037891 12 H -0.000181 0.000013 -0.000054 0.002228 -0.037891 0.609690 13 H 0.000013 -0.000180 0.002214 -0.000053 -0.009129 0.006394 14 H 0.000009 -0.000145 -0.004127 -0.000150 0.001315 -0.009128 13 14 1 C -0.041590 -0.030336 2 C -0.006231 0.002292 3 C 0.003171 0.000789 4 C 0.001183 0.003494 5 C -0.035419 -0.032521 6 C 0.360232 0.365519 7 H 0.000013 0.000009 8 H -0.000180 -0.000145 9 H 0.002214 -0.004127 10 H -0.000053 -0.000150 11 H -0.009129 0.001315 12 H 0.006394 -0.009128 13 H 0.609673 -0.037889 14 H -0.037889 0.601005 Mulliken charges: 1 1 C -0.118516 2 C -0.116570 3 C -0.116607 4 C -0.118493 5 C -0.299861 6 C -0.299877 7 H 0.122588 8 H 0.122603 9 H 0.124868 10 H 0.124889 11 H 0.139899 12 H 0.147593 13 H 0.147612 14 H 0.139873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006352 2 C 0.006033 3 C 0.005981 4 C 0.006395 5 C -0.012370 6 C -0.012391 Electronic spatial extent (au): = 510.9476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4279 Y= -0.0004 Z= 0.0007 Tot= 0.4279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1722 YY= -34.7566 ZZ= -38.5361 XY= 0.0004 XZ= -0.0022 YZ= 0.3993 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6494 YY= 1.0651 ZZ= -2.7145 XY= 0.0004 XZ= -0.0022 YZ= 0.3993 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6549 YYY= -0.0037 ZZZ= 0.0023 XYY= -0.6922 XXY= 0.0089 XXZ= -0.0050 XZZ= -2.9779 YZZ= -0.0036 YYZ= 0.0076 XYZ= 0.4048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.0169 YYYY= -298.6951 ZZZZ= -58.1169 XXXY= 0.0107 XXXZ= -0.0231 YYYX= -0.0141 YYYZ= 3.7575 ZZZX= 0.0001 ZZZY= -1.5710 XXYY= -104.0549 XXZZ= -65.0844 YYZZ= -66.6078 XXYZ= 2.9486 YYXZ= -0.0013 ZZXY= 0.0013 N-N= 2.183682092253D+02 E-N=-9.765210713477D+02 KE= 2.310711886575D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186330 15.882198 2 O -10.186130 15.887974 3 O -10.180671 15.878650 4 O -10.180647 15.878715 5 O -10.178179 15.878755 6 O -10.177859 15.886293 7 O -0.830308 1.424539 8 O -0.735717 1.479361 9 O -0.735392 1.570408 10 O -0.612226 1.435845 11 O -0.584463 1.399930 12 O -0.500027 0.935370 13 O -0.478267 1.209818 14 O -0.440896 1.000593 15 O -0.418746 1.378130 16 O -0.408696 1.207628 17 O -0.383845 1.203079 18 O -0.363552 1.065022 19 O -0.329087 1.375377 20 O -0.311848 1.341089 21 O -0.300719 1.026126 22 O -0.203232 1.190694 23 V -0.017217 1.267526 24 V 0.088375 1.111350 25 V 0.097603 1.116326 26 V 0.134078 0.915164 27 V 0.136950 1.050271 28 V 0.149936 1.000417 29 V 0.168585 1.266214 30 V 0.174815 1.227120 31 V 0.194437 1.177285 32 V 0.216078 1.086245 33 V 0.236946 1.438218 34 V 0.262758 1.661111 35 V 0.266380 1.447739 36 V 0.347014 1.431889 37 V 0.425414 1.887970 38 V 0.487088 1.512807 39 V 0.501828 1.714159 40 V 0.528876 1.953483 41 V 0.547159 1.769118 42 V 0.584221 2.162268 43 V 0.588283 1.974817 44 V 0.608643 2.150709 45 V 0.610817 2.059692 46 V 0.637008 2.108700 47 V 0.648308 2.476368 48 V 0.656255 2.009506 49 V 0.660848 2.313058 50 V 0.716700 2.239180 51 V 0.732883 2.198836 52 V 0.767251 2.558214 53 V 0.832930 2.604806 54 V 0.852504 2.738714 55 V 0.856968 2.494277 56 V 0.867551 2.719300 57 V 0.876816 2.633505 58 V 0.907082 2.702016 59 V 0.910143 2.464162 60 V 0.938423 2.609119 61 V 0.944732 2.675949 62 V 0.968010 2.497847 63 V 1.046303 2.082144 64 V 1.061008 2.259644 65 V 1.076651 2.200463 66 V 1.168404 2.278815 67 V 1.235328 2.286232 68 V 1.347708 2.475697 69 V 1.365207 2.406087 70 V 1.411593 2.460202 71 V 1.495016 2.629086 72 V 1.515379 2.708944 73 V 1.582733 2.713848 74 V 1.621282 2.787692 75 V 1.724042 3.066618 76 V 1.753376 2.803875 77 V 1.851324 3.070774 78 V 1.872574 3.153299 79 V 1.875045 3.142270 80 V 1.932469 3.326697 81 V 1.962515 3.505692 82 V 2.009134 3.468683 83 V 2.042851 3.294840 84 V 2.064208 3.407330 85 V 2.166029 3.491890 86 V 2.196534 3.569624 87 V 2.218083 3.540729 88 V 2.239561 3.488764 89 V 2.338501 3.661915 90 V 2.361540 3.714146 91 V 2.394990 3.749502 92 V 2.512716 3.905780 93 V 2.540128 4.148067 94 V 2.567744 3.887431 95 V 2.618782 4.105692 96 V 2.678624 4.283088 97 V 2.691404 4.612234 98 V 2.749158 4.434063 99 V 2.960471 4.843863 100 V 3.200681 4.950592 101 V 4.094824 10.158796 102 V 4.165767 10.207432 103 V 4.171237 10.224588 104 V 4.363567 10.190934 105 V 4.390889 10.253349 106 V 4.620552 10.359097 Total kinetic energy from orbitals= 2.310711886575D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483942 0.004664159 0.003705125 2 6 -0.001084673 -0.000160503 0.001657771 3 6 -0.001135809 0.000078049 -0.001402221 4 6 0.001514279 -0.004573155 -0.004052580 5 6 -0.008434937 -0.000030609 0.004666926 6 6 -0.008456806 0.000052207 -0.004617655 7 1 -0.001276697 -0.003302825 0.000372270 8 1 -0.001251540 0.003312570 -0.000473916 9 1 0.004392693 0.001333401 -0.000266807 10 1 0.004408401 -0.001354988 0.000400289 11 1 0.004460060 0.002284814 0.004599519 12 1 0.000463330 0.000069736 -0.005068644 13 1 0.000467663 -0.000070981 0.005074025 14 1 0.004450092 -0.002301876 -0.004594103 ------------------------------------------------------------------- Cartesian Forces: Max 0.008456806 RMS 0.003390014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006636279 RMS 0.002404432 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03702 0.03848 0.05425 Eigenvalues --- 0.05794 0.09487 0.09549 0.09669 0.12229 Eigenvalues --- 0.15991 0.15993 0.16000 0.16000 0.21060 Eigenvalues --- 0.21202 0.21999 0.27759 0.31029 0.31659 Eigenvalues --- 0.32380 0.32381 0.32885 0.32885 0.35145 Eigenvalues --- 0.35146 0.35175 0.35176 0.35482 0.53765 Eigenvalues --- 0.55630 RFO step: Lambda=-2.17426306D-03 EMin= 5.33138797D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02494738 RMS(Int)= 0.00052754 Iteration 2 RMS(Cart)= 0.00054794 RMS(Int)= 0.00025788 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53642 -0.00172 0.00000 -0.00261 -0.00254 2.53388 R2 2.83786 0.00596 0.00000 0.01772 0.01772 2.85559 R3 2.05390 0.00117 0.00000 0.00331 0.00331 2.05721 R4 2.76801 0.00392 0.00000 0.01196 0.01204 2.78005 R5 2.05439 0.00029 0.00000 0.00081 0.00081 2.05520 R6 2.53660 -0.00182 0.00000 -0.00283 -0.00276 2.53384 R7 2.05440 0.00028 0.00000 0.00080 0.00080 2.05519 R8 2.83792 0.00596 0.00000 0.01766 0.01765 2.85557 R9 2.05392 0.00117 0.00000 0.00329 0.00329 2.05721 R10 2.91157 0.00332 0.00000 0.01026 0.01007 2.92164 R11 2.09254 -0.00664 0.00000 -0.02005 -0.02005 2.07249 R12 2.10153 -0.00501 0.00000 -0.01538 -0.01538 2.08615 R13 2.10154 -0.00502 0.00000 -0.01540 -0.01540 2.08614 R14 2.09254 -0.00663 0.00000 -0.02004 -0.02004 2.07250 A1 2.12782 -0.00198 0.00000 -0.01434 -0.01460 2.11322 A2 2.13616 -0.00350 0.00000 -0.02111 -0.02123 2.11492 A3 2.01871 0.00546 0.00000 0.03433 0.03412 2.05283 A4 2.10502 0.00167 0.00000 0.00538 0.00525 2.11027 A5 2.13623 -0.00442 0.00000 -0.02473 -0.02487 2.11135 A6 2.04193 0.00275 0.00000 0.01946 0.01931 2.06123 A7 2.10508 0.00167 0.00000 0.00530 0.00519 2.11027 A8 2.04189 0.00275 0.00000 0.01951 0.01938 2.06126 A9 2.13622 -0.00443 0.00000 -0.02478 -0.02490 2.11132 A10 2.12793 -0.00195 0.00000 -0.01440 -0.01471 2.11322 A11 2.13617 -0.00352 0.00000 -0.02108 -0.02125 2.11492 A12 2.01870 0.00545 0.00000 0.03441 0.03415 2.05285 A13 1.97894 0.00001 0.00000 -0.00635 -0.00687 1.97207 A14 1.92575 -0.00071 0.00000 -0.00321 -0.00320 1.92255 A15 1.88456 0.00055 0.00000 0.00733 0.00767 1.89223 A16 1.90949 0.00067 0.00000 0.00595 0.00626 1.91576 A17 1.91213 0.00016 0.00000 0.00612 0.00609 1.91822 A18 1.84824 -0.00074 0.00000 -0.01006 -0.01013 1.83811 A19 1.97888 0.00000 0.00000 -0.00630 -0.00684 1.97204 A20 1.88460 0.00054 0.00000 0.00720 0.00755 1.89215 A21 1.92573 -0.00070 0.00000 -0.00309 -0.00307 1.92266 A22 1.91218 0.00016 0.00000 0.00603 0.00603 1.91821 A23 1.90948 0.00068 0.00000 0.00597 0.00627 1.91575 A24 1.84825 -0.00074 0.00000 -0.01004 -0.01012 1.83814 D1 -0.02883 0.00017 0.00000 0.00244 0.00256 -0.02627 D2 3.11693 -0.00058 0.00000 -0.03027 -0.02967 3.08725 D3 -3.13470 0.00078 0.00000 0.04085 0.04012 -3.09458 D4 0.01106 0.00003 0.00000 0.00813 0.00789 0.01895 D5 0.40859 0.00055 0.00000 0.03872 0.03867 0.44725 D6 -1.71349 -0.00003 0.00000 0.03007 0.03014 -1.68335 D7 2.55729 0.00091 0.00000 0.03964 0.03961 2.59690 D8 -2.76647 -0.00018 0.00000 0.00175 0.00137 -2.76510 D9 1.39464 -0.00077 0.00000 -0.00691 -0.00716 1.38748 D10 -0.61777 0.00018 0.00000 0.00266 0.00231 -0.61545 D11 -0.18491 -0.00065 0.00000 -0.02452 -0.02478 -0.20969 D12 2.95583 -0.00001 0.00000 0.00375 0.00375 2.95958 D13 2.95274 0.00004 0.00000 0.00639 0.00644 2.95918 D14 -0.18970 0.00069 0.00000 0.03466 0.03497 -0.15473 D15 -0.02620 0.00012 0.00000 -0.00018 -0.00005 -0.02625 D16 -3.13675 0.00083 0.00000 0.04260 0.04182 -3.09494 D17 3.11629 -0.00056 0.00000 -0.03003 -0.02943 3.08686 D18 0.00573 0.00014 0.00000 0.01275 0.01244 0.01818 D19 0.40606 0.00060 0.00000 0.04124 0.04118 0.44724 D20 2.55484 0.00095 0.00000 0.04200 0.04199 2.59684 D21 -1.71596 0.00000 0.00000 0.03242 0.03250 -1.68346 D22 -2.76460 -0.00020 0.00000 0.00030 -0.00014 -2.76475 D23 -0.61582 0.00015 0.00000 0.00106 0.00067 -0.61515 D24 1.39656 -0.00080 0.00000 -0.00852 -0.00882 1.38774 D25 -0.56776 -0.00121 0.00000 -0.06041 -0.06069 -0.62845 D26 1.53880 -0.00040 0.00000 -0.05112 -0.05133 1.48747 D27 -2.72539 -0.00081 0.00000 -0.05642 -0.05654 -2.78192 D28 -2.72547 -0.00080 0.00000 -0.05621 -0.05634 -2.78181 D29 -0.61890 0.00001 0.00000 -0.04692 -0.04699 -0.66589 D30 1.40009 -0.00040 0.00000 -0.05223 -0.05219 1.34790 D31 1.53875 -0.00039 0.00000 -0.05093 -0.05115 1.48760 D32 -2.63787 0.00043 0.00000 -0.04163 -0.04179 -2.67966 D33 -0.61887 0.00001 0.00000 -0.04694 -0.04700 -0.66587 Item Value Threshold Converged? Maximum Force 0.006636 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.090385 0.001800 NO RMS Displacement 0.025082 0.001200 NO Predicted change in Energy=-1.138502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491297 1.014873 0.021994 2 6 0 1.634464 0.314616 0.049292 3 6 0 1.632504 -1.143292 -0.147552 4 6 0 0.487445 -1.840422 -0.120545 5 6 0 -0.834631 -1.158883 0.146013 6 6 0 -0.832563 0.336933 -0.244933 7 1 0 2.588341 -1.642374 -0.289267 8 1 0 2.591606 0.811015 0.191628 9 1 0 0.491779 2.098732 0.123815 10 1 0 0.484973 -2.924244 -0.222700 11 1 0 -1.641678 -1.679493 -0.383542 12 1 0 -1.072597 -1.266717 1.218596 13 1 0 -1.069822 0.445384 -1.317603 14 1 0 -1.638421 0.859691 0.284324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340872 0.000000 3 C 2.447198 1.471138 0.000000 4 C 2.858854 2.447179 1.340850 0.000000 5 C 2.549252 2.876975 2.484588 1.511104 0.000000 6 C 1.511111 2.484610 2.876996 2.549269 1.546063 7 H 3.399330 2.203251 1.087562 2.116945 3.484246 8 H 2.116987 1.087563 2.203234 3.399274 3.952428 9 H 1.088630 2.119989 3.447552 3.946728 3.517373 10 H 3.946715 3.447538 2.119967 1.088628 2.234682 11 H 3.460296 3.859652 3.326179 2.151332 1.096716 12 H 3.013847 3.346051 3.033013 2.134519 1.103943 13 H 2.134462 3.032930 3.345964 3.013791 2.184298 14 H 2.151418 3.326278 3.859716 3.460324 2.177120 6 7 8 9 10 6 C 0.000000 7 H 3.952494 0.000000 8 H 3.484290 2.500077 0.000000 9 H 2.234679 4.308373 2.464161 0.000000 10 H 3.517339 2.464098 4.308333 5.034918 0.000000 11 H 2.177121 4.231232 4.945113 4.368527 2.469397 12 H 2.184314 3.977089 4.335668 3.869374 2.692723 13 H 1.103936 4.335708 3.977125 2.692553 3.869185 14 H 1.096720 4.945185 4.231323 2.469562 4.368529 11 12 13 14 11 H 0.000000 12 H 1.749596 0.000000 13 H 2.390521 3.060000 0.000000 14 H 2.625550 2.390530 1.749607 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120510 -1.428265 -0.058902 2 6 0 1.264903 -0.730268 -0.092083 3 6 0 1.265463 0.729292 0.092123 4 6 0 0.121629 1.428161 0.058892 5 6 0 -1.201598 0.746648 -0.201963 6 6 0 -1.202202 -0.745726 0.201928 7 1 0 2.222151 1.227912 0.229662 8 1 0 2.221197 -1.229553 -0.229959 9 1 0 0.119112 -2.512964 -0.151329 10 1 0 0.121037 2.512830 0.151653 11 1 0 -2.007810 1.273235 0.322932 12 1 0 -1.439219 0.845600 -1.275479 13 1 0 -1.439806 -0.844464 1.275459 14 1 0 -2.008895 -1.271642 -0.322909 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0295567 5.0251386 2.6426876 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1079927052 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Cyclohexadiene\Min(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001400 0.000028 0.000865 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418601754 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001741986 0.000976302 0.000030166 2 6 0.001286259 -0.002748040 -0.001181424 3 6 0.001311099 0.002749360 0.001216405 4 6 -0.001760488 -0.000975406 -0.000049270 5 6 -0.000726870 0.000862823 0.000504906 6 6 -0.000715862 -0.000869050 -0.000513865 7 1 -0.000188616 -0.000490202 -0.000217102 8 1 -0.000188965 0.000497191 0.000194985 9 1 0.000937093 -0.000387144 0.000543774 10 1 0.000938471 0.000381649 -0.000525195 11 1 -0.000370008 0.000383964 -0.000021588 12 1 0.000796052 0.000564720 -0.000212974 13 1 0.000785701 -0.000566966 0.000209035 14 1 -0.000361879 -0.000379200 0.000022147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749360 RMS 0.000954577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061917 RMS 0.000497721 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.6079D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.01272 0.01481 0.01642 0.01993 Eigenvalues --- 0.02068 0.02349 0.03713 0.03916 0.05402 Eigenvalues --- 0.05903 0.09470 0.09521 0.09757 0.12184 Eigenvalues --- 0.13977 0.15957 0.15996 0.15998 0.20860 Eigenvalues --- 0.21217 0.21999 0.28130 0.30900 0.31019 Eigenvalues --- 0.32240 0.32381 0.32885 0.33074 0.35143 Eigenvalues --- 0.35146 0.35175 0.35192 0.37435 0.53762 Eigenvalues --- 0.56295 RFO step: Lambda=-2.41175398D-04 EMin= 5.03910930D-03 Quartic linear search produced a step of 0.10648. Iteration 1 RMS(Cart)= 0.02066362 RMS(Int)= 0.00024392 Iteration 2 RMS(Cart)= 0.00027244 RMS(Int)= 0.00007650 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53388 0.00106 -0.00027 0.00237 0.00214 2.53602 R2 2.85559 0.00045 0.00189 0.00088 0.00275 2.85833 R3 2.05721 -0.00033 0.00035 -0.00109 -0.00074 2.05647 R4 2.78005 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R5 2.05520 0.00009 0.00009 0.00026 0.00035 2.05554 R6 2.53384 0.00109 -0.00029 0.00243 0.00217 2.53601 R7 2.05519 0.00009 0.00009 0.00026 0.00035 2.05554 R8 2.85557 0.00045 0.00188 0.00089 0.00275 2.85832 R9 2.05721 -0.00033 0.00035 -0.00109 -0.00074 2.05647 R10 2.92164 -0.00142 0.00107 -0.00665 -0.00567 2.91597 R11 2.07249 0.00010 -0.00213 0.00061 -0.00152 2.07097 R12 2.08615 -0.00043 -0.00164 -0.00127 -0.00290 2.08325 R13 2.08614 -0.00043 -0.00164 -0.00125 -0.00289 2.08325 R14 2.07250 0.00010 -0.00213 0.00059 -0.00154 2.07096 A1 2.11322 0.00009 -0.00155 -0.00224 -0.00395 2.10926 A2 2.11492 -0.00108 -0.00226 -0.00560 -0.00781 2.10711 A3 2.05283 0.00099 0.00363 0.00782 0.01149 2.06431 A4 2.11027 -0.00006 0.00056 -0.00131 -0.00082 2.10945 A5 2.11135 -0.00052 -0.00265 -0.00275 -0.00540 2.10595 A6 2.06123 0.00059 0.00206 0.00428 0.00634 2.06757 A7 2.11027 -0.00006 0.00055 -0.00130 -0.00081 2.10946 A8 2.06126 0.00058 0.00206 0.00425 0.00631 2.06758 A9 2.11132 -0.00052 -0.00265 -0.00271 -0.00536 2.10595 A10 2.11322 0.00009 -0.00157 -0.00224 -0.00397 2.10925 A11 2.11492 -0.00108 -0.00226 -0.00559 -0.00781 2.10711 A12 2.05285 0.00099 0.00364 0.00780 0.01146 2.06431 A13 1.97207 -0.00007 -0.00073 -0.00604 -0.00707 1.96499 A14 1.92255 0.00034 -0.00034 0.00664 0.00637 1.92892 A15 1.89223 0.00000 0.00082 -0.00160 -0.00070 1.89153 A16 1.91576 -0.00042 0.00067 -0.00195 -0.00115 1.91460 A17 1.91822 -0.00011 0.00065 -0.00214 -0.00146 1.91676 A18 1.83811 0.00029 -0.00108 0.00593 0.00481 1.84292 A19 1.97204 -0.00007 -0.00073 -0.00601 -0.00704 1.96499 A20 1.89215 0.00001 0.00080 -0.00149 -0.00060 1.89155 A21 1.92266 0.00033 -0.00033 0.00649 0.00624 1.92890 A22 1.91821 -0.00011 0.00064 -0.00210 -0.00143 1.91678 A23 1.91575 -0.00041 0.00067 -0.00197 -0.00117 1.91458 A24 1.83814 0.00028 -0.00108 0.00591 0.00479 1.84293 D1 -0.02627 -0.00010 0.00027 -0.00971 -0.00941 -0.03568 D2 3.08725 0.00011 -0.00316 -0.00034 -0.00343 3.08382 D3 -3.09458 -0.00021 0.00427 -0.00959 -0.00542 -3.10000 D4 0.01895 0.00000 0.00084 -0.00022 0.00055 0.01950 D5 0.44725 0.00024 0.00412 0.02776 0.03186 0.47911 D6 -1.68335 0.00042 0.00321 0.03545 0.03869 -1.64467 D7 2.59690 -0.00010 0.00422 0.02575 0.02993 2.62683 D8 -2.76510 0.00026 0.00015 0.02712 0.02720 -2.73790 D9 1.38748 0.00045 -0.00076 0.03481 0.03403 1.42151 D10 -0.61545 -0.00008 0.00025 0.02511 0.02527 -0.59018 D11 -0.20969 0.00020 -0.00264 0.00007 -0.00257 -0.21226 D12 2.95958 0.00001 0.00040 -0.00937 -0.00898 2.95060 D13 2.95918 0.00002 0.00069 -0.00893 -0.00824 2.95094 D14 -0.15473 -0.00018 0.00372 -0.01837 -0.01465 -0.16938 D15 -0.02625 -0.00010 -0.00001 -0.00966 -0.00964 -0.03589 D16 -3.09494 -0.00021 0.00445 -0.00937 -0.00503 -3.09996 D17 3.08686 0.00012 -0.00313 0.00016 -0.00290 3.08396 D18 0.01818 0.00001 0.00132 0.00046 0.00171 0.01989 D19 0.44724 0.00024 0.00438 0.02771 0.03207 0.47931 D20 2.59684 -0.00010 0.00447 0.02580 0.03024 2.62708 D21 -1.68346 0.00042 0.00346 0.03554 0.03903 -1.64442 D22 -2.76475 0.00026 -0.00002 0.02690 0.02680 -2.73794 D23 -0.61515 -0.00008 0.00007 0.02499 0.02497 -0.59018 D24 1.38774 0.00044 -0.00094 0.03473 0.03377 1.42151 D25 -0.62845 -0.00007 -0.00646 -0.03424 -0.04070 -0.66915 D26 1.48747 -0.00019 -0.00547 -0.04174 -0.04723 1.44024 D27 -2.78192 -0.00014 -0.00602 -0.03693 -0.04294 -2.82486 D28 -2.78181 -0.00015 -0.00600 -0.03711 -0.04310 -2.82491 D29 -0.66589 -0.00027 -0.00500 -0.04461 -0.04963 -0.71552 D30 1.34790 -0.00022 -0.00556 -0.03980 -0.04533 1.30257 D31 1.48760 -0.00020 -0.00545 -0.04193 -0.04740 1.44020 D32 -2.67966 -0.00031 -0.00445 -0.04943 -0.05393 -2.73360 D33 -0.66587 -0.00027 -0.00500 -0.04462 -0.04964 -0.71551 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.067930 0.001800 NO RMS Displacement 0.020709 0.001200 NO Predicted change in Energy=-1.341106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486832 1.013032 0.031365 2 6 0 1.631360 0.312691 0.054980 3 6 0 1.629420 -1.141388 -0.153013 4 6 0 0.482971 -1.838587 -0.129986 5 6 0 -0.835258 -1.154484 0.156563 6 6 0 -0.833169 0.332515 -0.255598 7 1 0 2.581591 -1.644410 -0.306412 8 1 0 2.584858 0.813143 0.208546 9 1 0 0.494533 2.095051 0.147300 10 1 0 0.487767 -2.920626 -0.245882 11 1 0 -1.656481 -1.676408 -0.347624 12 1 0 -1.045626 -1.243170 1.235071 13 1 0 -1.042998 0.421800 -1.334164 14 1 0 -1.653102 0.856660 0.248377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342006 0.000000 3 C 2.445614 1.468881 0.000000 4 C 2.856183 2.445610 1.342000 0.000000 5 C 2.541991 2.871781 2.484079 1.512559 0.000000 6 C 1.512565 2.484101 2.871804 2.541985 1.543064 7 H 3.400604 2.205400 1.087746 2.114956 3.482705 8 H 2.114961 1.087746 2.205397 3.400618 3.946067 9 H 1.088239 2.116058 3.442774 3.943416 3.511112 10 H 3.943416 3.442770 2.116054 1.088238 2.243126 11 H 3.459843 3.863743 3.334856 2.156600 1.095910 12 H 2.981239 3.313544 3.015462 2.134130 1.102406 13 H 2.134152 3.015596 3.313683 2.981271 2.179471 14 H 2.156586 3.334816 3.863711 3.459816 2.173017 6 7 8 9 10 6 C 0.000000 7 H 3.946062 0.000000 8 H 3.482720 2.510928 0.000000 9 H 2.243134 4.306418 2.452854 0.000000 10 H 3.511110 2.452854 4.306428 5.031068 0.000000 11 H 2.173036 4.238394 4.949358 4.369864 2.481175 12 H 2.179454 3.961549 4.296811 3.833935 2.712632 13 H 1.102408 4.296877 3.961622 2.712657 3.833981 14 H 1.095906 4.949321 4.238370 2.481162 4.369840 11 12 13 14 11 H 0.000000 12 H 1.750932 0.000000 13 H 2.398354 3.061553 0.000000 14 H 2.602243 2.398308 1.750933 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118336 -1.426744 -0.062293 2 6 0 1.263884 -0.728423 -0.094672 3 6 0 1.264013 0.728212 0.094604 4 6 0 0.118581 1.426717 0.062372 5 6 0 -1.200584 0.740894 -0.215632 6 6 0 -1.200731 -0.740682 0.215619 7 1 0 2.216884 1.231786 0.241720 8 1 0 2.216684 -1.232189 -0.241591 9 1 0 0.124490 -2.510174 -0.164302 10 1 0 0.124925 2.510148 0.164345 11 1 0 -2.021145 1.270448 0.281629 12 1 0 -1.410617 0.816008 -1.295236 13 1 0 -1.410895 -0.815785 1.295200 14 1 0 -2.021327 -1.270078 -0.281747 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0413835 5.0267372 2.6527808 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2614226989 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Cyclohexadiene\Min(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001371 0.000004 -0.000150 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418795524 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971642 0.000332764 -0.000296792 2 6 0.000602533 -0.001279437 -0.000263551 3 6 0.000609599 0.001283071 0.000240859 4 6 -0.000974754 -0.000337870 0.000314957 5 6 0.000497329 0.000208611 -0.000573180 6 6 0.000499181 -0.000209059 0.000573753 7 1 -0.000010744 0.000052008 -0.000114903 8 1 -0.000012222 -0.000052609 0.000125997 9 1 -0.000004348 -0.000167056 0.000299647 10 1 -0.000003980 0.000167220 -0.000307300 11 1 -0.000454934 -0.000179187 -0.000161401 12 1 0.000340173 0.000342688 0.000654988 13 1 0.000341066 -0.000343651 -0.000653619 14 1 -0.000457257 0.000182507 0.000160545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283071 RMS 0.000483668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037086 RMS 0.000249722 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-04 DEPred=-1.34D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4609D-01 Trust test= 1.44D+00 RLast= 1.82D-01 DXMaxT set to 5.46D-01 ITU= 1 1 0 Eigenvalues --- 0.00243 0.01275 0.01475 0.01635 0.01986 Eigenvalues --- 0.02113 0.02345 0.03753 0.03974 0.05427 Eigenvalues --- 0.05908 0.09309 0.09443 0.09775 0.12121 Eigenvalues --- 0.15943 0.15951 0.15998 0.16200 0.20722 Eigenvalues --- 0.21132 0.21999 0.28044 0.31007 0.31666 Eigenvalues --- 0.32381 0.32864 0.32885 0.34554 0.35146 Eigenvalues --- 0.35152 0.35175 0.35211 0.37888 0.53726 Eigenvalues --- 0.55703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.58339045D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86773 -0.86773 Iteration 1 RMS(Cart)= 0.03265521 RMS(Int)= 0.00058589 Iteration 2 RMS(Cart)= 0.00066212 RMS(Int)= 0.00018833 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53602 0.00066 0.00186 0.00106 0.00301 2.53904 R2 2.85833 -0.00040 0.00238 -0.00241 -0.00010 2.85824 R3 2.05647 -0.00013 -0.00064 0.00003 -0.00061 2.05587 R4 2.77578 -0.00104 -0.00370 -0.00065 -0.00419 2.77159 R5 2.05554 -0.00002 0.00030 -0.00019 0.00011 2.05566 R6 2.53601 0.00067 0.00189 0.00105 0.00303 2.53904 R7 2.05554 -0.00002 0.00030 -0.00019 0.00011 2.05566 R8 2.85832 -0.00040 0.00239 -0.00240 -0.00008 2.85824 R9 2.05647 -0.00013 -0.00064 0.00004 -0.00060 2.05587 R10 2.91597 -0.00051 -0.00492 -0.00041 -0.00551 2.91046 R11 2.07097 0.00050 -0.00132 0.00152 0.00019 2.07116 R12 2.08325 0.00055 -0.00252 0.00301 0.00049 2.08373 R13 2.08325 0.00055 -0.00250 0.00299 0.00048 2.08373 R14 2.07096 0.00050 -0.00134 0.00154 0.00020 2.07117 A1 2.10926 -0.00003 -0.00343 -0.00356 -0.00741 2.10186 A2 2.10711 -0.00003 -0.00678 0.00366 -0.00291 2.10420 A3 2.06431 0.00006 0.00997 0.00010 0.01027 2.07458 A4 2.10945 -0.00005 -0.00071 -0.00102 -0.00193 2.10753 A5 2.10595 0.00006 -0.00468 0.00164 -0.00295 2.10301 A6 2.06757 -0.00001 0.00550 -0.00075 0.00485 2.07242 A7 2.10946 -0.00005 -0.00071 -0.00103 -0.00193 2.10752 A8 2.06758 -0.00001 0.00548 -0.00073 0.00484 2.07241 A9 2.10595 0.00006 -0.00465 0.00163 -0.00293 2.10302 A10 2.10925 -0.00003 -0.00345 -0.00355 -0.00742 2.10183 A11 2.10711 -0.00003 -0.00678 0.00366 -0.00291 2.10420 A12 2.06431 0.00007 0.00995 0.00012 0.01027 2.07458 A13 1.96499 0.00004 -0.00614 -0.00404 -0.01097 1.95403 A14 1.92892 0.00000 0.00553 0.00084 0.00661 1.93553 A15 1.89153 0.00004 -0.00061 -0.00019 -0.00065 1.89088 A16 1.91460 -0.00007 -0.00100 0.00310 0.00241 1.91701 A17 1.91676 -0.00017 -0.00127 -0.00168 -0.00286 1.91390 A18 1.84292 0.00017 0.00417 0.00231 0.00638 1.84930 A19 1.96499 0.00004 -0.00611 -0.00407 -0.01097 1.95403 A20 1.89155 0.00004 -0.00052 -0.00028 -0.00066 1.89089 A21 1.92890 0.00000 0.00542 0.00095 0.00661 1.93551 A22 1.91678 -0.00017 -0.00124 -0.00170 -0.00285 1.91393 A23 1.91458 -0.00007 -0.00102 0.00314 0.00243 1.91701 A24 1.84293 0.00017 0.00416 0.00231 0.00636 1.84929 D1 -0.03568 0.00006 -0.00816 0.00721 -0.00094 -0.03662 D2 3.08382 0.00007 -0.00298 0.00067 -0.00227 3.08156 D3 -3.10000 -0.00002 -0.00471 0.00406 -0.00072 -3.10072 D4 0.01950 -0.00001 0.00048 -0.00249 -0.00205 0.01745 D5 0.47911 0.00007 0.02764 0.01582 0.04335 0.52247 D6 -1.64467 0.00023 0.03357 0.02080 0.05438 -1.59028 D7 2.62683 0.00000 0.02597 0.01767 0.04349 2.67033 D8 -2.73790 0.00014 0.02360 0.01906 0.04259 -2.69532 D9 1.42151 0.00031 0.02953 0.02403 0.05362 1.47512 D10 -0.59018 0.00008 0.02193 0.02091 0.04273 -0.54746 D11 -0.21226 -0.00007 -0.00223 -0.02036 -0.02250 -0.23477 D12 2.95060 -0.00008 -0.00779 -0.01327 -0.02104 2.92956 D13 2.95094 -0.00009 -0.00715 -0.01398 -0.02110 2.92984 D14 -0.16938 -0.00009 -0.01271 -0.00689 -0.01963 -0.18902 D15 -0.03589 0.00006 -0.00836 0.00741 -0.00094 -0.03683 D16 -3.09996 -0.00003 -0.00436 0.00392 -0.00052 -3.10048 D17 3.08396 0.00007 -0.00252 0.00013 -0.00234 3.08162 D18 0.01989 -0.00002 0.00149 -0.00336 -0.00192 0.01797 D19 0.47931 0.00007 0.02783 0.01564 0.04336 0.52267 D20 2.62708 0.00000 0.02624 0.01738 0.04347 2.67055 D21 -1.64442 0.00023 0.03387 0.02050 0.05439 -1.59003 D22 -2.73794 0.00015 0.02326 0.01920 0.04239 -2.69556 D23 -0.59018 0.00008 0.02167 0.02095 0.04250 -0.54767 D24 1.42151 0.00031 0.02930 0.02407 0.05342 1.47493 D25 -0.66915 -0.00012 -0.03532 -0.02717 -0.06245 -0.73160 D26 1.44024 -0.00017 -0.04099 -0.03145 -0.07247 1.36777 D27 -2.82486 -0.00010 -0.03726 -0.02784 -0.06503 -2.88989 D28 -2.82491 -0.00010 -0.03740 -0.02769 -0.06502 -2.88992 D29 -0.71552 -0.00015 -0.04306 -0.03196 -0.07504 -0.79055 D30 1.30257 -0.00008 -0.03933 -0.02835 -0.06760 1.23497 D31 1.44020 -0.00017 -0.04113 -0.03129 -0.07246 1.36774 D32 -2.73360 -0.00021 -0.04680 -0.03556 -0.08248 -2.81607 D33 -0.71551 -0.00015 -0.04307 -0.03195 -0.07504 -0.79055 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.107961 0.001800 NO RMS Displacement 0.032784 0.001200 NO Predicted change in Energy=-9.543756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479710 1.010919 0.044434 2 6 0 1.625469 0.309540 0.068286 3 6 0 1.623547 -1.138229 -0.166376 4 6 0 0.475858 -1.836463 -0.143099 5 6 0 -0.833239 -1.148104 0.173338 6 6 0 -0.831164 0.326134 -0.272387 7 1 0 2.572430 -1.641431 -0.338804 8 1 0 2.575659 0.810194 0.240932 9 1 0 0.488833 2.090162 0.181240 10 1 0 0.482113 -2.915756 -0.279681 11 1 0 -1.674495 -1.675712 -0.290515 12 1 0 -1.001726 -1.206401 1.261492 13 1 0 -0.999202 0.384923 -1.360584 14 1 0 -1.671096 0.856043 0.191247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343601 0.000000 3 C 2.443694 1.466665 0.000000 4 C 2.853553 2.443690 1.343601 0.000000 5 C 2.530184 2.860247 2.480182 1.512516 0.000000 6 C 1.512513 2.480198 2.860281 2.530188 1.540148 7 H 3.400192 2.206524 1.087806 2.114699 3.479115 8 H 2.114688 1.087806 2.206528 3.400212 3.931932 9 H 1.087918 2.115494 3.439611 3.940019 3.497757 10 H 3.940029 3.439605 2.115494 1.087919 2.249438 11 H 3.459881 3.867781 3.343857 2.161386 1.096011 12 H 2.931277 3.259444 2.989233 2.133802 1.102663 13 H 2.133805 2.989356 3.259591 2.931319 2.175002 14 H 2.161367 3.343820 3.867776 3.459883 2.172310 6 7 8 9 10 6 C 0.000000 7 H 3.931943 0.000000 8 H 3.479117 2.519240 0.000000 9 H 2.249436 4.305416 2.448821 0.000000 10 H 3.497800 2.448841 4.305424 5.027098 0.000000 11 H 2.172309 4.247338 4.952371 4.368564 2.487727 12 H 2.174981 3.940150 4.231534 3.775717 2.738410 13 H 1.102663 4.231631 3.940221 2.738486 3.775862 14 H 1.096014 4.952357 4.247294 2.487659 4.368587 11 12 13 14 11 H 0.000000 12 H 1.755448 0.000000 13 H 2.418117 3.067181 0.000000 14 H 2.577187 2.418089 1.755442 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113360 -1.425306 -0.065546 2 6 0 1.260315 -0.726482 -0.103018 3 6 0 1.260813 0.725646 0.102967 4 6 0 0.114317 1.425230 0.065641 5 6 0 -1.195892 0.732969 -0.237402 6 6 0 -1.196404 -0.732168 0.237390 7 1 0 2.210518 1.230549 0.265613 8 1 0 2.209684 -1.232063 -0.265526 9 1 0 0.120673 -2.507058 -0.180981 10 1 0 0.122383 2.507001 0.180852 11 1 0 -2.036333 1.271074 0.215745 12 1 0 -1.364083 0.770021 -1.326533 13 1 0 -1.364738 -0.769140 1.326501 14 1 0 -2.037153 -1.269715 -0.215854 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529839 5.0397693 2.6714783 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5278471828 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Cyclohexadiene\Min(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002240 -0.000001 0.000125 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418897949 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404762 -0.000280979 -0.000300495 2 6 -0.000204082 0.000518598 -0.000110506 3 6 -0.000206154 -0.000513046 0.000085958 4 6 0.000407186 0.000276150 0.000332591 5 6 0.000417261 -0.000140133 -0.000881065 6 6 0.000416596 0.000141655 0.000878710 7 1 0.000151086 0.000388120 -0.000089104 8 1 0.000149693 -0.000391131 0.000099440 9 1 -0.000476575 -0.000027190 0.000105535 10 1 -0.000478313 0.000030551 -0.000119521 11 1 -0.000160378 -0.000233974 -0.000070045 12 1 -0.000130806 0.000197903 0.000535072 13 1 -0.000130701 -0.000199603 -0.000535585 14 1 -0.000159576 0.000233079 0.000069015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881065 RMS 0.000343768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537172 RMS 0.000196079 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.02D-04 DEPred=-9.54D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 9.1840D-01 8.1957D-01 Trust test= 1.07D+00 RLast= 2.73D-01 DXMaxT set to 8.20D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01632 0.01982 Eigenvalues --- 0.02109 0.02343 0.03812 0.04071 0.05458 Eigenvalues --- 0.05992 0.09112 0.09332 0.09741 0.12026 Eigenvalues --- 0.15949 0.15963 0.15997 0.17869 0.20516 Eigenvalues --- 0.20996 0.21999 0.27895 0.30983 0.31599 Eigenvalues --- 0.32381 0.32885 0.32916 0.35094 0.35146 Eigenvalues --- 0.35175 0.35183 0.35474 0.37454 0.53665 Eigenvalues --- 0.55679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.94748426D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19401 -0.49501 0.30100 Iteration 1 RMS(Cart)= 0.00244758 RMS(Int)= 0.00004595 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00004557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53904 -0.00007 -0.00006 -0.00015 -0.00023 2.53880 R2 2.85824 -0.00026 -0.00085 0.00045 -0.00038 2.85786 R3 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R4 2.77159 0.00007 0.00047 -0.00013 0.00029 2.77189 R5 2.05566 -0.00003 -0.00008 0.00001 -0.00008 2.05558 R6 2.53904 -0.00007 -0.00007 -0.00014 -0.00023 2.53881 R7 2.05566 -0.00003 -0.00008 0.00001 -0.00008 2.05558 R8 2.85824 -0.00027 -0.00084 0.00044 -0.00038 2.85786 R9 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R10 2.91046 -0.00015 0.00064 -0.00132 -0.00064 2.90982 R11 2.07116 0.00027 0.00050 0.00001 0.00050 2.07167 R12 2.08373 0.00054 0.00097 0.00043 0.00140 2.08513 R13 2.08373 0.00054 0.00096 0.00044 0.00140 2.08513 R14 2.07117 0.00026 0.00050 0.00000 0.00050 2.07166 A1 2.10186 0.00002 -0.00025 0.00034 0.00019 2.10205 A2 2.10420 0.00046 0.00179 0.00101 0.00274 2.10694 A3 2.07458 -0.00047 -0.00146 -0.00105 -0.00256 2.07202 A4 2.10753 -0.00004 -0.00013 -0.00017 -0.00027 2.10726 A5 2.10301 0.00044 0.00105 0.00162 0.00266 2.10566 A6 2.07242 -0.00039 -0.00097 -0.00134 -0.00233 2.07009 A7 2.10752 -0.00004 -0.00013 -0.00017 -0.00026 2.10726 A8 2.07241 -0.00039 -0.00096 -0.00134 -0.00232 2.07009 A9 2.10302 0.00044 0.00105 0.00162 0.00264 2.10567 A10 2.10183 0.00002 -0.00024 0.00036 0.00022 2.10205 A11 2.10420 0.00046 0.00179 0.00101 0.00274 2.10694 A12 2.07458 -0.00047 -0.00146 -0.00105 -0.00256 2.07201 A13 1.95403 0.00005 0.00000 -0.00012 0.00007 1.95410 A14 1.93553 -0.00006 -0.00064 0.00049 -0.00021 1.93533 A15 1.89088 0.00009 0.00008 0.00106 0.00112 1.89200 A16 1.91701 0.00008 0.00081 0.00046 0.00120 1.91821 A17 1.91390 -0.00019 -0.00011 -0.00209 -0.00223 1.91167 A18 1.84930 0.00002 -0.00021 0.00017 -0.00001 1.84929 A19 1.95403 0.00005 -0.00001 -0.00011 0.00008 1.95410 A20 1.89089 0.00009 0.00005 0.00110 0.00112 1.89202 A21 1.93551 -0.00006 -0.00060 0.00046 -0.00020 1.93531 A22 1.91393 -0.00019 -0.00012 -0.00210 -0.00225 1.91167 A23 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A24 1.84929 0.00002 -0.00021 0.00017 -0.00001 1.84928 D1 -0.03662 0.00003 0.00265 -0.00158 0.00106 -0.03556 D2 3.08156 0.00007 0.00059 0.00397 0.00456 3.08611 D3 -3.10072 -0.00001 0.00149 -0.00619 -0.00469 -3.10541 D4 0.01745 0.00002 -0.00056 -0.00064 -0.00119 0.01626 D5 0.52247 -0.00006 -0.00118 0.00072 -0.00045 0.52202 D6 -1.59028 0.00009 -0.00109 0.00267 0.00157 -1.58871 D7 2.67033 0.00004 -0.00057 0.00156 0.00102 2.67135 D8 -2.69532 0.00003 0.00007 0.00534 0.00542 -2.68990 D9 1.47512 0.00017 0.00016 0.00729 0.00743 1.48256 D10 -0.54746 0.00012 0.00068 0.00618 0.00689 -0.54056 D11 -0.23477 -0.00002 -0.00359 0.00215 -0.00147 -0.23624 D12 2.92956 -0.00006 -0.00138 -0.00340 -0.00478 2.92478 D13 2.92984 -0.00006 -0.00161 -0.00334 -0.00496 2.92488 D14 -0.18902 -0.00010 0.00060 -0.00889 -0.00827 -0.19729 D15 -0.03683 0.00004 0.00272 -0.00144 0.00127 -0.03556 D16 -3.10048 -0.00002 0.00141 -0.00630 -0.00488 -3.10536 D17 3.08162 0.00006 0.00042 0.00416 0.00458 3.08620 D18 0.01797 0.00001 -0.00089 -0.00069 -0.00157 0.01641 D19 0.52267 -0.00006 -0.00124 0.00058 -0.00064 0.52203 D20 2.67055 0.00004 -0.00067 0.00145 0.00082 2.67137 D21 -1.59003 0.00008 -0.00120 0.00255 0.00134 -1.58869 D22 -2.69556 0.00003 0.00016 0.00545 0.00562 -2.68994 D23 -0.54767 0.00013 0.00073 0.00632 0.00708 -0.54060 D24 1.47493 0.00017 0.00020 0.00742 0.00760 1.48253 D25 -0.73160 0.00004 0.00014 0.00011 0.00022 -0.73138 D26 1.36777 0.00005 0.00016 0.00000 0.00016 1.36793 D27 -2.88989 0.00002 0.00031 -0.00074 -0.00046 -2.89035 D28 -2.88992 0.00002 0.00036 -0.00078 -0.00044 -2.89036 D29 -0.79055 0.00004 0.00038 -0.00088 -0.00050 -0.79105 D30 1.23497 0.00000 0.00053 -0.00162 -0.00111 1.23386 D31 1.36774 0.00005 0.00021 -0.00004 0.00017 1.36791 D32 -2.81607 0.00007 0.00023 -0.00015 0.00011 -2.81596 D33 -0.79055 0.00004 0.00038 -0.00089 -0.00050 -0.79105 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.006908 0.001800 NO RMS Displacement 0.002450 0.001200 NO Predicted change in Energy=-7.411187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480125 1.010795 0.043173 2 6 0 1.625867 0.309662 0.068054 3 6 0 1.623936 -1.138330 -0.166196 4 6 0 0.476278 -1.836340 -0.141726 5 6 0 -0.832668 -1.147767 0.173897 6 6 0 -0.830581 0.325791 -0.272911 7 1 0 2.573612 -1.638742 -0.342089 8 1 0 2.576847 0.807501 0.244199 9 1 0 0.485590 2.089571 0.183663 10 1 0 0.478856 -2.915131 -0.282174 11 1 0 -1.674080 -1.676851 -0.288620 12 1 0 -1.001492 -1.202780 1.262921 13 1 0 -0.998893 0.381268 -1.361992 14 1 0 -1.670699 0.857171 0.189323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343478 0.000000 3 C 2.443538 1.466819 0.000000 4 C 2.853135 2.443539 1.343479 0.000000 5 C 2.529803 2.860017 2.480052 1.512313 0.000000 6 C 1.512313 2.480051 2.860016 2.529802 1.539810 7 H 3.398700 2.205157 1.087766 2.116129 3.479949 8 H 2.116125 1.087766 2.205158 3.398709 3.931006 9 H 1.087899 2.116996 3.440578 3.939383 3.495462 10 H 3.939385 3.440579 2.116998 1.087899 2.247593 11 H 3.460365 3.868217 3.343935 2.161262 1.096278 12 H 2.929657 3.258558 2.989883 2.135003 1.103404 13 H 2.135014 2.989904 3.258580 2.929669 2.173599 14 H 2.161250 3.343923 3.868209 3.460362 2.173087 6 7 8 9 10 6 C 0.000000 7 H 3.930993 0.000000 8 H 3.479945 2.515522 0.000000 9 H 2.247596 4.305412 2.453716 0.000000 10 H 3.495467 2.453724 4.305418 5.026340 0.000000 11 H 2.173088 4.248200 4.952402 4.367283 2.483649 12 H 2.173596 3.943031 4.228893 3.770382 2.740601 13 H 1.103405 4.228881 3.943024 2.740627 3.770411 14 H 1.096277 4.952389 4.248191 2.483631 4.367283 11 12 13 14 11 H 0.000000 12 H 1.756245 0.000000 13 H 2.417408 3.065841 0.000000 14 H 2.578703 2.417405 1.756242 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113986 -1.425107 -0.064436 2 6 0 1.260664 -0.726120 -0.102870 3 6 0 1.260619 0.726200 0.102859 4 6 0 0.113895 1.425116 0.064437 5 6 0 -1.195911 0.732206 -0.237848 6 6 0 -1.195863 -0.732281 0.237853 7 1 0 2.210930 1.228713 0.269068 8 1 0 2.211012 -1.228589 -0.269000 9 1 0 0.118040 -2.506443 -0.183683 10 1 0 0.117885 2.506456 0.183643 11 1 0 -2.036699 1.271400 0.214006 12 1 0 -1.364471 0.766017 -1.327776 13 1 0 -1.364438 -0.766106 1.327780 14 1 0 -2.036606 -1.271533 -0.214011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545678 5.0394003 2.6721519 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5383171787 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Cyclohexadiene\Min(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 -0.000003 -0.000184 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910029 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185339 -0.000108673 -0.000033257 2 6 -0.000161014 0.000293496 0.000131642 3 6 -0.000163176 -0.000292461 -0.000138882 4 6 0.000186510 0.000107797 0.000036068 5 6 0.000112322 0.000003582 -0.000039086 6 6 0.000110833 -0.000002948 0.000040784 7 1 0.000052378 0.000112017 -0.000006745 8 1 0.000051942 -0.000113252 0.000011403 9 1 -0.000151330 -0.000003059 -0.000012655 10 1 -0.000151287 0.000003642 0.000009697 11 1 -0.000019578 -0.000078301 -0.000018253 12 1 -0.000016917 -0.000015395 0.000138349 13 1 -0.000015066 0.000015591 -0.000137431 14 1 -0.000020957 0.000077964 0.000018367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293496 RMS 0.000110595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153978 RMS 0.000065301 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.21D-05 DEPred=-7.41D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.3783D+00 7.1423D-02 Trust test= 1.63D+00 RLast= 2.38D-02 DXMaxT set to 8.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01278 0.01331 0.01634 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04214 0.05462 Eigenvalues --- 0.06007 0.09210 0.09330 0.09683 0.12030 Eigenvalues --- 0.12765 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20952 0.21999 0.28071 0.30983 0.31630 Eigenvalues --- 0.32380 0.32392 0.32885 0.33341 0.35145 Eigenvalues --- 0.35146 0.35175 0.35213 0.37281 0.53664 Eigenvalues --- 0.56019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.53385031D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12946 0.02859 -0.34012 0.18208 Iteration 1 RMS(Cart)= 0.00231092 RMS(Int)= 0.00002136 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53880 -0.00012 0.00006 -0.00028 -0.00023 2.53857 R2 2.85786 -0.00009 -0.00056 0.00030 -0.00026 2.85760 R3 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R4 2.77189 0.00014 0.00015 0.00037 0.00049 2.77238 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R7 2.05558 0.00000 -0.00006 0.00004 -0.00001 2.05557 R8 2.85786 -0.00009 -0.00056 0.00030 -0.00026 2.85760 R9 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R10 2.90982 0.00005 0.00008 -0.00021 -0.00011 2.90971 R11 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R12 2.08513 0.00014 0.00079 -0.00022 0.00056 2.08569 R13 2.08513 0.00014 0.00078 -0.00022 0.00056 2.08569 R14 2.07166 0.00006 0.00038 -0.00020 0.00018 2.07184 A1 2.10205 0.00000 -0.00043 0.00001 -0.00038 2.10167 A2 2.10694 0.00015 0.00132 0.00016 0.00146 2.10840 A3 2.07202 -0.00015 -0.00080 -0.00016 -0.00099 2.07103 A4 2.10726 -0.00001 -0.00019 -0.00015 -0.00033 2.10694 A5 2.10566 0.00013 0.00086 0.00042 0.00128 2.10694 A6 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A7 2.10726 -0.00001 -0.00019 -0.00015 -0.00033 2.10694 A8 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A9 2.10567 0.00013 0.00086 0.00042 0.00127 2.10694 A10 2.10205 0.00000 -0.00042 0.00000 -0.00037 2.10167 A11 2.10694 0.00015 0.00132 0.00016 0.00146 2.10840 A12 2.07201 -0.00015 -0.00080 -0.00016 -0.00098 2.07103 A13 1.95410 -0.00001 -0.00044 -0.00037 -0.00072 1.95338 A14 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93494 A15 1.89200 0.00001 0.00017 0.00030 0.00046 1.89246 A16 1.91821 0.00003 0.00075 -0.00018 0.00053 1.91874 A17 1.91167 0.00002 -0.00047 0.00053 0.00004 1.91171 A18 1.84929 -0.00001 0.00013 -0.00002 0.00013 1.84941 A19 1.95410 -0.00001 -0.00044 -0.00037 -0.00072 1.95339 A20 1.89202 0.00001 0.00015 0.00031 0.00044 1.89246 A21 1.93531 -0.00005 -0.00012 -0.00022 -0.00037 1.93494 A22 1.91167 0.00002 -0.00048 0.00053 0.00003 1.91171 A23 1.91821 0.00003 0.00075 -0.00019 0.00053 1.91874 A24 1.84928 -0.00001 0.00013 -0.00001 0.00013 1.84941 D1 -0.03556 0.00003 0.00170 0.00006 0.00175 -0.03380 D2 3.08611 0.00000 0.00086 0.00026 0.00111 3.08723 D3 -3.10541 0.00003 0.00027 -0.00003 0.00024 -3.10517 D4 0.01626 0.00000 -0.00058 0.00017 -0.00040 0.01586 D5 0.52202 0.00001 0.00099 0.00101 0.00201 0.52403 D6 -1.58871 -0.00001 0.00175 0.00037 0.00212 -1.58660 D7 2.67135 0.00002 0.00156 0.00033 0.00190 2.67326 D8 -2.68990 0.00002 0.00248 0.00111 0.00359 -2.68631 D9 1.48256 0.00000 0.00324 0.00047 0.00370 1.48626 D10 -0.54056 0.00003 0.00304 0.00043 0.00349 -0.53708 D11 -0.23624 -0.00007 -0.00328 -0.00061 -0.00390 -0.24014 D12 2.92478 -0.00004 -0.00231 -0.00088 -0.00319 2.92159 D13 2.92488 -0.00004 -0.00248 -0.00082 -0.00330 2.92158 D14 -0.19729 -0.00001 -0.00151 -0.00109 -0.00259 -0.19988 D15 -0.03556 0.00003 0.00177 0.00001 0.00177 -0.03379 D16 -3.10536 0.00003 0.00020 -0.00001 0.00019 -3.10517 D17 3.08620 -0.00001 0.00075 0.00028 0.00102 3.08723 D18 0.01641 0.00000 -0.00082 0.00025 -0.00056 0.01585 D19 0.52203 0.00001 0.00093 0.00105 0.00199 0.52401 D20 2.67137 0.00002 0.00147 0.00039 0.00187 2.67324 D21 -1.58869 -0.00001 0.00166 0.00042 0.00208 -1.58661 D22 -2.68994 0.00002 0.00255 0.00109 0.00363 -2.68631 D23 -0.54060 0.00003 0.00309 0.00042 0.00352 -0.53708 D24 1.48253 0.00000 0.00328 0.00046 0.00373 1.48625 D25 -0.73138 -0.00005 -0.00243 -0.00141 -0.00385 -0.73523 D26 1.36793 -0.00003 -0.00283 -0.00090 -0.00374 1.36420 D27 -2.89035 -0.00001 -0.00252 -0.00072 -0.00325 -2.89360 D28 -2.89036 -0.00001 -0.00249 -0.00073 -0.00323 -2.89359 D29 -0.79105 0.00001 -0.00289 -0.00023 -0.00311 -0.79416 D30 1.23386 0.00003 -0.00257 -0.00005 -0.00263 1.23123 D31 1.36791 -0.00003 -0.00280 -0.00091 -0.00371 1.36420 D32 -2.81596 -0.00001 -0.00320 -0.00041 -0.00359 -2.81955 D33 -0.79105 0.00001 -0.00289 -0.00023 -0.00311 -0.79416 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006716 0.001800 NO RMS Displacement 0.002312 0.001200 NO Predicted change in Energy=-1.785496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479917 1.010689 0.043444 2 6 0 1.625508 0.309584 0.069350 3 6 0 1.623576 -1.138245 -0.167527 4 6 0 0.476071 -1.836228 -0.141997 5 6 0 -0.832166 -1.147337 0.175218 6 6 0 -0.830083 0.325362 -0.274216 7 1 0 2.573625 -1.637234 -0.345390 8 1 0 2.576853 0.805981 0.247539 9 1 0 0.483543 2.089255 0.185447 10 1 0 0.476806 -2.914800 -0.284000 11 1 0 -1.674270 -1.677463 -0.285066 12 1 0 -0.999193 -1.200372 1.264918 13 1 0 -0.996590 0.378846 -1.363974 14 1 0 -1.670900 0.857780 0.185775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343353 0.000000 3 C 2.443437 1.467080 0.000000 4 C 2.852954 2.443437 1.343354 0.000000 5 C 2.529032 2.859019 2.479561 1.512178 0.000000 6 C 1.512178 2.479559 2.859016 2.529030 1.539752 7 H 3.397985 2.204776 1.087759 2.116767 3.480007 8 H 2.116767 1.087759 2.204775 3.397984 3.929643 9 H 1.087880 2.117733 3.441079 3.939124 3.493812 10 H 3.939124 3.441079 2.117733 1.087880 2.246824 11 H 3.460434 3.868140 3.343705 2.160936 1.096373 12 H 2.927210 3.255519 2.989092 2.135445 1.103702 13 H 2.135445 2.989082 3.255506 2.927203 2.173795 14 H 2.160938 3.343707 3.868140 3.460433 2.173495 6 7 8 9 10 6 C 0.000000 7 H 3.929641 0.000000 8 H 3.480006 2.514135 0.000000 9 H 2.246825 4.305456 2.456135 0.000000 10 H 3.493810 2.456134 4.305455 5.026032 0.000000 11 H 2.173494 4.248515 4.952092 4.366429 2.481559 12 H 2.173798 3.943218 4.224763 3.766353 2.741712 13 H 1.103702 4.224752 3.943211 2.741714 3.766344 14 H 1.096373 4.952093 4.248518 2.481563 4.366428 11 12 13 14 11 H 0.000000 12 H 1.756643 0.000000 13 H 2.419029 3.066760 0.000000 14 H 2.578596 2.419035 1.756644 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113800 -1.425025 -0.064251 2 6 0 1.260324 -0.726093 -0.103943 3 6 0 1.260271 0.726183 0.103946 4 6 0 0.113697 1.425033 0.064245 5 6 0 -1.195399 0.731668 -0.239391 6 6 0 -1.195344 -0.731754 0.239392 7 1 0 2.210951 1.227371 0.271985 8 1 0 2.211040 -1.227210 -0.271988 9 1 0 0.116020 -2.506218 -0.184665 10 1 0 0.115838 2.506226 0.184662 11 1 0 -2.036877 1.272002 0.210040 12 1 0 -1.362172 0.763132 -1.329966 13 1 0 -1.362105 -0.763224 1.329969 14 1 0 -2.036788 -1.272149 -0.210030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548294 5.0408446 2.6736126 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5572930126 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Cyclohexadiene\Min(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 -0.000001 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911803 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053721 0.000003456 0.000023728 2 6 -0.000030150 0.000093060 0.000011023 3 6 -0.000030649 -0.000093143 -0.000010098 4 6 0.000053736 -0.000003707 -0.000024700 5 6 -0.000044534 0.000044064 0.000054388 6 6 -0.000044802 -0.000044055 -0.000054591 7 1 0.000004213 0.000007570 -0.000002331 8 1 0.000004223 -0.000007478 0.000001984 9 1 -0.000000228 0.000007584 -0.000005782 10 1 -0.000000080 -0.000007703 0.000006111 11 1 0.000006790 -0.000006465 0.000006258 12 1 0.000010541 0.000001145 -0.000034384 13 1 0.000010478 -0.000000931 0.000034508 14 1 0.000006742 0.000006604 -0.000006114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093143 RMS 0.000032141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071763 RMS 0.000014163 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.77D-06 DEPred=-1.79D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.3783D+00 4.9504D-02 Trust test= 9.94D-01 RLast= 1.65D-02 DXMaxT set to 8.20D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01278 0.01336 0.01635 0.01976 Eigenvalues --- 0.02228 0.02346 0.03814 0.04234 0.05462 Eigenvalues --- 0.05998 0.09010 0.09325 0.09589 0.12025 Eigenvalues --- 0.12281 0.15958 0.15989 0.15998 0.20509 Eigenvalues --- 0.20939 0.21999 0.28056 0.30980 0.31664 Eigenvalues --- 0.32381 0.32885 0.32974 0.33225 0.35144 Eigenvalues --- 0.35146 0.35175 0.35213 0.38170 0.53660 Eigenvalues --- 0.55724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.75361366D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25002 -0.28095 0.01665 0.04912 -0.03483 Iteration 1 RMS(Cart)= 0.00080677 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R2 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R3 2.05579 0.00001 -0.00003 0.00004 0.00001 2.05581 R4 2.77238 0.00007 0.00003 0.00019 0.00022 2.77260 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R7 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R8 2.85760 0.00004 0.00004 0.00010 0.00014 2.85774 R9 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.90971 -0.00001 -0.00013 -0.00003 -0.00016 2.90955 R11 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R12 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08560 R13 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08560 R14 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A2 2.10840 0.00000 0.00005 0.00004 0.00010 2.10850 A3 2.07103 0.00000 0.00009 0.00001 0.00011 2.07114 A4 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10687 A5 2.10694 0.00001 0.00009 0.00003 0.00013 2.10707 A6 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06907 A7 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10687 A8 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06907 A9 2.10694 0.00001 0.00009 0.00003 0.00013 2.10707 A10 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A11 2.10840 0.00000 0.00005 0.00004 0.00010 2.10850 A12 2.07103 0.00000 0.00009 0.00002 0.00011 2.07114 A13 1.95338 0.00000 -0.00027 0.00002 -0.00028 1.95311 A14 1.93494 -0.00001 0.00004 -0.00003 0.00001 1.93495 A15 1.89246 0.00000 0.00007 -0.00003 0.00004 1.89250 A16 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A17 1.91171 0.00000 0.00007 -0.00010 -0.00002 1.91169 A18 1.84941 0.00000 0.00011 0.00000 0.00011 1.84952 A19 1.95339 0.00000 -0.00027 0.00002 -0.00028 1.95311 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.93494 -0.00001 0.00004 -0.00003 0.00001 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84941 0.00000 0.00011 0.00000 0.00011 1.84952 D1 -0.03380 0.00000 0.00009 -0.00005 0.00005 -0.03376 D2 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D3 -3.10517 0.00001 0.00003 0.00010 0.00013 -3.10504 D4 0.01586 0.00000 -0.00001 0.00016 0.00014 0.01601 D5 0.52403 0.00001 0.00101 0.00007 0.00108 0.52510 D6 -1.58660 0.00000 0.00105 0.00020 0.00125 -1.58535 D7 2.67326 0.00001 0.00087 0.00023 0.00109 2.67435 D8 -2.68631 0.00000 0.00107 -0.00007 0.00099 -2.68531 D9 1.48626 0.00000 0.00111 0.00005 0.00117 1.48743 D10 -0.53708 0.00000 0.00093 0.00009 0.00101 -0.53607 D11 -0.24014 0.00000 -0.00070 0.00004 -0.00066 -0.24079 D12 2.92159 0.00000 -0.00066 -0.00002 -0.00068 2.92091 D13 2.92158 0.00000 -0.00066 -0.00002 -0.00067 2.92090 D14 -0.19988 0.00000 -0.00062 -0.00008 -0.00070 -0.20058 D15 -0.03379 0.00000 0.00008 -0.00004 0.00004 -0.03375 D16 -3.10517 0.00001 0.00003 0.00010 0.00013 -3.10504 D17 3.08723 0.00000 0.00005 0.00002 0.00006 3.08729 D18 0.01585 0.00000 0.00000 0.00016 0.00015 0.01600 D19 0.52401 0.00001 0.00101 0.00007 0.00108 0.52510 D20 2.67324 0.00001 0.00087 0.00023 0.00110 2.67434 D21 -1.58661 0.00000 0.00106 0.00020 0.00126 -1.58535 D22 -2.68631 0.00000 0.00106 -0.00007 0.00099 -2.68531 D23 -0.53708 0.00000 0.00092 0.00009 0.00101 -0.53607 D24 1.48625 0.00000 0.00111 0.00006 0.00117 1.48742 D25 -0.73523 -0.00001 -0.00150 -0.00011 -0.00160 -0.73683 D26 1.36420 -0.00001 -0.00155 -0.00019 -0.00174 1.36246 D27 -2.89360 0.00000 -0.00137 -0.00017 -0.00153 -2.89513 D28 -2.89359 0.00000 -0.00137 -0.00017 -0.00154 -2.89513 D29 -0.79416 0.00000 -0.00142 -0.00026 -0.00168 -0.79584 D30 1.23123 0.00000 -0.00124 -0.00024 -0.00147 1.22976 D31 1.36420 -0.00001 -0.00155 -0.00019 -0.00174 1.36246 D32 -2.81955 0.00000 -0.00160 -0.00028 -0.00188 -2.82144 D33 -0.79416 0.00000 -0.00142 -0.00026 -0.00168 -0.79584 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002704 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-5.477719D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479776 1.010684 0.043779 2 6 0 1.625350 0.309583 0.069725 3 6 0 1.623418 -1.138245 -0.167897 4 6 0 0.475930 -1.836224 -0.142334 5 6 0 -0.832114 -1.147159 0.175651 6 6 0 -0.830032 0.325184 -0.274651 7 1 0 2.573469 -1.637029 -0.346333 8 1 0 2.576695 0.805777 0.248483 9 1 0 0.483254 2.089205 0.186188 10 1 0 0.476520 -2.914750 -0.284742 11 1 0 -1.674606 -1.677530 -0.283635 12 1 0 -0.998164 -1.199463 1.265483 13 1 0 -0.995567 0.377937 -1.364540 14 1 0 -1.671233 0.857849 0.184346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343338 0.000000 3 C 2.443485 1.467199 0.000000 4 C 2.852988 2.443486 1.343338 0.000000 5 C 2.528781 2.858748 2.479464 1.512251 0.000000 6 C 1.512251 2.479463 2.858747 2.528781 1.539666 7 H 3.397959 2.204843 1.087760 2.116828 3.480005 8 H 2.116828 1.087760 2.204843 3.397959 3.929280 9 H 1.087887 2.117782 3.441189 3.939159 3.493473 10 H 3.939159 3.441189 2.117782 1.087887 2.246967 11 H 3.460500 3.868228 3.343828 2.161008 1.096371 12 H 2.926024 3.254209 2.988480 2.135502 1.103649 13 H 2.135502 2.988476 3.254203 2.926021 2.173665 14 H 2.161008 3.343829 3.868228 3.460500 2.173535 6 7 8 9 10 6 C 0.000000 7 H 3.929279 0.000000 8 H 3.480004 2.514184 0.000000 9 H 2.246967 4.305508 2.456331 0.000000 10 H 3.493473 2.456330 4.305507 5.026071 0.000000 11 H 2.173534 4.248730 4.952123 4.366393 2.481543 12 H 2.173667 3.942838 4.223138 3.764945 2.742280 13 H 1.103649 4.223132 3.942835 2.742281 3.764942 14 H 1.096371 4.952124 4.248732 2.481543 4.366393 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.419585 3.066792 0.000000 14 H 2.578209 2.419588 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113679 -1.425042 -0.064322 2 6 0 1.260204 -0.726150 -0.104182 3 6 0 1.260187 0.726178 0.104183 4 6 0 0.113648 1.425045 0.064319 5 6 0 -1.195272 0.731467 -0.239956 6 6 0 -1.195255 -0.731494 0.239957 7 1 0 2.210881 1.227180 0.272707 8 1 0 2.210908 -1.227131 -0.272706 9 1 0 0.115725 -2.506220 -0.184943 10 1 0 0.115670 2.506222 0.184940 11 1 0 -2.037125 1.272130 0.208370 12 1 0 -1.361067 0.761997 -1.330654 13 1 0 -1.361045 -0.762025 1.330656 14 1 0 -2.037097 -1.272176 -0.208366 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547741 5.0411584 2.6740021 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609938621 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Cyclohexadiene\Min(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 0.000000 0.000013 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017335 -0.000000047 -0.000000890 2 6 -0.000008136 0.000017428 0.000001079 3 6 -0.000008222 -0.000017444 -0.000000818 4 6 0.000017250 -0.000000031 0.000000444 5 6 -0.000018885 0.000010734 0.000007615 6 6 -0.000018935 -0.000010750 -0.000007562 7 1 0.000001356 0.000002076 0.000001777 8 1 0.000001324 -0.000002060 -0.000001825 9 1 0.000001331 -0.000000203 -0.000003108 10 1 0.000001348 0.000000239 0.000003221 11 1 0.000005795 0.000000628 0.000001049 12 1 0.000001336 -0.000002035 -0.000004426 13 1 0.000001342 0.000002153 0.000004453 14 1 0.000005761 -0.000000687 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018935 RMS 0.000007819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012799 RMS 0.000003351 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.93D-08 DEPred=-5.48D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.46D-03 DXMaxT set to 8.20D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01334 0.01635 0.01963 Eigenvalues --- 0.02257 0.02346 0.03815 0.04212 0.05462 Eigenvalues --- 0.06013 0.08900 0.09322 0.09417 0.12022 Eigenvalues --- 0.12076 0.15947 0.15958 0.15998 0.20503 Eigenvalues --- 0.20972 0.21999 0.28053 0.30980 0.31456 Eigenvalues --- 0.32358 0.32381 0.32885 0.33365 0.35063 Eigenvalues --- 0.35146 0.35170 0.35175 0.35507 0.53658 Eigenvalues --- 0.54595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07649 -0.08958 0.00961 -0.00389 0.00737 Iteration 1 RMS(Cart)= 0.00021849 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R2 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.77260 0.00001 0.00004 -0.00001 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.08560 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R13 2.08560 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A2 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A3 2.07114 0.00000 -0.00005 0.00001 -0.00004 2.07110 A4 2.10687 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A6 2.06907 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A7 2.10687 0.00000 0.00001 0.00000 0.00001 2.10689 A8 2.06907 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A9 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A10 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A11 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A12 2.07114 0.00000 -0.00005 0.00001 -0.00004 2.07110 A13 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A16 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A23 1.91890 0.00000 -0.00002 0.00000 -0.00002 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 D1 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D2 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D3 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D4 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D5 0.52510 0.00000 -0.00026 -0.00002 -0.00028 0.52482 D6 -1.58535 0.00000 -0.00034 -0.00002 -0.00036 -1.58571 D7 2.67435 0.00000 -0.00027 -0.00003 -0.00029 2.67406 D8 -2.68531 0.00000 -0.00030 0.00003 -0.00027 -2.68559 D9 1.48743 0.00000 -0.00038 0.00002 -0.00036 1.48707 D10 -0.53607 0.00000 -0.00031 0.00002 -0.00029 -0.53635 D11 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D12 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D13 2.92090 0.00000 0.00016 -0.00001 0.00015 2.92105 D14 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D15 -0.03375 0.00000 -0.00002 0.00002 0.00000 -0.03376 D16 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D17 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D18 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D19 0.52510 0.00000 -0.00026 -0.00001 -0.00027 0.52482 D20 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D21 -1.58535 0.00000 -0.00034 -0.00002 -0.00035 -1.58571 D22 -2.68531 0.00000 -0.00030 0.00003 -0.00028 -2.68559 D23 -0.53607 0.00000 -0.00031 0.00002 -0.00029 -0.53636 D24 1.48742 0.00000 -0.00038 0.00002 -0.00036 1.48707 D25 -0.73683 0.00000 0.00039 0.00002 0.00041 -0.73643 D26 1.36246 0.00000 0.00045 -0.00001 0.00044 1.36290 D27 -2.89513 0.00000 0.00041 0.00004 0.00044 -2.89469 D28 -2.89513 0.00000 0.00041 0.00004 0.00044 -2.89469 D29 -0.79584 0.00000 0.00047 0.00001 0.00048 -0.79536 D30 1.22976 0.00000 0.00042 0.00006 0.00048 1.23024 D31 1.36246 0.00000 0.00045 -0.00001 0.00044 1.36290 D32 -2.82144 0.00000 0.00051 -0.00003 0.00048 -2.82096 D33 -0.79584 0.00000 0.00047 0.00001 0.00048 -0.79536 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-3.955254D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1036 -DE/DX = 0.0 ! ! R13 R(6,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4048 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.8079 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.6677 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.715 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.5487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.715 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5487 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8079 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9047 -DE/DX = 0.0 ! ! A14 A(4,5,11) 110.8646 -DE/DX = 0.0 ! ! A15 A(4,5,12) 108.4323 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.9451 -DE/DX = 0.0 ! ! A17 A(6,5,12) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,5,12) 105.9697 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9047 -DE/DX = 0.0 ! ! A20 A(1,6,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(1,6,14) 110.8646 -DE/DX = 0.0 ! ! A22 A(5,6,13) 109.5316 -DE/DX = 0.0 ! ! A23 A(5,6,14) 109.9452 -DE/DX = 0.0 ! ! A24 A(13,6,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9343 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.8887 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -177.9059 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 30.0861 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -90.8336 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 153.2288 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -153.857 -DE/DX = 0.0 ! ! D9 D(9,1,6,13) 85.2232 -DE/DX = 0.0 ! ! D10 D(9,1,6,14) -30.7144 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.7965 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 167.3556 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 167.3554 -DE/DX = 0.0 ! ! D14 D(8,2,3,7) -11.4925 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.9339 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -177.9059 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) 176.8888 -DE/DX = 0.0 ! ! D18 D(7,3,4,10) 0.9168 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 30.0858 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 153.2284 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -90.8341 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -153.857 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -30.7145 -DE/DX = 0.0 ! ! D24 D(10,4,5,12) 85.223 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -42.2174 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 78.063 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) -165.8788 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -165.8787 -DE/DX = 0.0 ! ! D29 D(11,5,6,13) -45.5983 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) 70.4599 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 78.063 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -161.6565 -DE/DX = 0.0 ! ! D33 D(12,5,6,14) -45.5983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479776 1.010684 0.043779 2 6 0 1.625350 0.309583 0.069725 3 6 0 1.623418 -1.138245 -0.167897 4 6 0 0.475930 -1.836224 -0.142334 5 6 0 -0.832114 -1.147159 0.175651 6 6 0 -0.830032 0.325184 -0.274651 7 1 0 2.573469 -1.637029 -0.346333 8 1 0 2.576695 0.805777 0.248483 9 1 0 0.483254 2.089205 0.186188 10 1 0 0.476520 -2.914750 -0.284742 11 1 0 -1.674606 -1.677530 -0.283635 12 1 0 -0.998164 -1.199463 1.265483 13 1 0 -0.995567 0.377937 -1.364540 14 1 0 -1.671233 0.857849 0.184346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343338 0.000000 3 C 2.443485 1.467199 0.000000 4 C 2.852988 2.443486 1.343338 0.000000 5 C 2.528781 2.858748 2.479464 1.512251 0.000000 6 C 1.512251 2.479463 2.858747 2.528781 1.539666 7 H 3.397959 2.204843 1.087760 2.116828 3.480005 8 H 2.116828 1.087760 2.204843 3.397959 3.929280 9 H 1.087887 2.117782 3.441189 3.939159 3.493473 10 H 3.939159 3.441189 2.117782 1.087887 2.246967 11 H 3.460500 3.868228 3.343828 2.161008 1.096371 12 H 2.926024 3.254209 2.988480 2.135502 1.103649 13 H 2.135502 2.988476 3.254203 2.926021 2.173665 14 H 2.161008 3.343829 3.868228 3.460500 2.173535 6 7 8 9 10 6 C 0.000000 7 H 3.929279 0.000000 8 H 3.480004 2.514184 0.000000 9 H 2.246967 4.305508 2.456331 0.000000 10 H 3.493473 2.456330 4.305507 5.026071 0.000000 11 H 2.173534 4.248730 4.952123 4.366393 2.481543 12 H 2.173667 3.942838 4.223138 3.764945 2.742280 13 H 1.103649 4.223132 3.942835 2.742281 3.764942 14 H 1.096371 4.952124 4.248732 2.481543 4.366393 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.419585 3.066792 0.000000 14 H 2.578209 2.419588 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113679 -1.425042 -0.064322 2 6 0 1.260204 -0.726150 -0.104182 3 6 0 1.260187 0.726178 0.104183 4 6 0 0.113648 1.425045 0.064319 5 6 0 -1.195272 0.731467 -0.239956 6 6 0 -1.195255 -0.731494 0.239957 7 1 0 2.210881 1.227180 0.272707 8 1 0 2.210908 -1.227131 -0.272706 9 1 0 0.115725 -2.506220 -0.184943 10 1 0 0.115670 2.506222 0.184940 11 1 0 -2.037125 1.272130 0.208370 12 1 0 -1.361067 0.761997 -1.330654 13 1 0 -1.361045 -0.762025 1.330656 14 1 0 -2.037097 -1.272176 -0.208366 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547741 5.0411584 2.6740021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 0.02480 0.68775 0.69868 -0.11409 2 2S 0.00084 0.00113 0.03421 0.03476 -0.00615 3 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 4 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 5 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 6 3S 0.00313 0.00423 -0.01042 -0.01079 0.00523 7 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 8 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 9 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 10 4XX -0.00050 -0.00047 -0.00634 -0.00651 0.00087 11 4YY -0.00030 -0.00034 -0.00642 -0.00652 0.00094 12 4ZZ -0.00041 -0.00031 -0.00660 -0.00670 0.00096 13 4XY 0.00007 0.00012 0.00011 0.00009 -0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 16 2 C 1S 0.00112 0.00184 0.11307 0.10225 0.69260 17 2S -0.00011 0.00020 0.00513 0.00473 0.03442 18 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 19 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00252 0.00301 -0.00823 22 3PX -0.00016 0.00101 -0.00163 -0.00204 0.00130 23 3PY -0.00034 -0.00138 -0.00028 -0.00034 0.00074 24 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00122 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00128 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.00112 -0.00184 0.11440 -0.10076 0.69263 32 2S -0.00011 -0.00020 0.00519 -0.00467 0.03442 33 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 34 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 35 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 36 3S 0.00037 0.00226 0.00256 -0.00298 -0.00823 37 3PX -0.00016 -0.00101 -0.00166 0.00202 0.00130 38 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 39 3PZ 0.00002 -0.00014 -0.00023 0.00017 0.00014 40 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 41 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 42 4ZZ -0.00011 -0.00004 -0.00124 0.00106 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 45 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 46 4 C 1S 0.02271 -0.02480 0.69686 -0.68959 -0.11409 47 2S 0.00084 -0.00113 0.03466 -0.03431 -0.00615 48 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 49 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 50 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 51 3S 0.00313 -0.00423 -0.01056 0.01066 0.00523 52 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 53 3PY -0.00130 0.00170 0.00189 -0.00161 -0.00154 54 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 55 4XX -0.00050 0.00047 -0.00642 0.00643 0.00087 56 4YY -0.00030 0.00034 -0.00650 0.00644 0.00094 57 4ZZ -0.00041 0.00031 -0.00669 0.00661 0.00096 58 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 59 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 60 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 61 5 C 1S 0.70179 -0.70179 -0.02296 0.02479 0.00257 62 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 63 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 64 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 65 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01091 0.01836 0.00282 -0.00300 -0.00067 67 3PX -0.00104 0.00116 0.00165 -0.00115 -0.00021 68 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 69 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 72 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 74 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 75 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 76 6 C 1S 0.70168 0.70189 -0.02264 -0.02508 0.00257 77 2S 0.03530 0.03572 -0.00136 -0.00126 0.00008 78 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 79 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 80 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 81 3S -0.01090 -0.01836 0.00278 0.00304 -0.00067 82 3PX -0.00104 -0.00116 0.00163 0.00117 -0.00021 83 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 84 3PZ -0.00020 0.00101 0.00015 -0.00065 0.00015 85 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 86 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 87 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 88 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 89 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 90 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00094 0.00110 0.00008 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 99 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 101 12 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 102 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 103 13 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10186 -0.09271 0.01520 0.12679 -0.01449 2 2S -0.00550 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-0.01138 0.02713 23 3PY -0.00300 0.00393 -0.00713 0.02163 -0.03018 24 3PZ -0.00070 0.00060 -0.00036 0.00231 -0.00820 25 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 26 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 27 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 28 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 29 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 30 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 31 3 C 1S -0.69475 -0.09472 0.10588 -0.07316 0.07804 32 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 33 2PX 0.00018 -0.05350 -0.00091 -0.06342 0.00987 34 2PY 0.00030 -0.02014 0.03760 0.08558 -0.09619 35 2PZ 0.00005 -0.00799 0.00638 0.00081 -0.01615 36 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 37 3PX -0.00370 -0.00463 -0.00865 0.01138 -0.02713 38 3PY -0.00300 -0.00393 0.00713 0.02163 -0.03018 39 3PZ -0.00070 -0.00060 0.00036 0.00231 -0.00820 40 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 41 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 42 4ZZ 0.00651 -0.01015 0.01031 -0.00654 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91 92 93 94 95 V V V V V Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S 0.01671 -0.06072 -0.03097 -0.05006 -0.04449 2 2S 0.10196 -0.20285 0.02816 -0.21023 -0.21826 3 2PX -0.01444 -0.04376 -0.26915 0.02387 0.13341 4 2PY -0.03038 0.06318 0.05937 0.05774 0.03808 5 2PZ 0.02564 0.06616 0.05067 -0.05652 -0.01002 6 3S -0.82232 2.01853 0.16933 1.75292 2.67877 7 3PX -0.47798 -0.25283 -0.20615 0.05746 0.30181 8 3PY -0.61148 0.79608 -0.07334 0.95335 1.36867 9 3PZ -0.04364 0.15540 0.04164 0.06397 0.07610 10 4XX -0.00889 0.05810 0.09615 0.11883 0.00032 11 4YY -0.12586 0.41860 -0.05849 0.15871 0.24925 12 4ZZ 0.09987 -0.50392 -0.12981 -0.29093 -0.33027 13 4XY -0.01953 -0.21827 -0.06034 0.08920 0.20045 14 4XZ -0.02153 0.13948 -0.35900 -0.54787 -0.06428 15 4YZ 0.17302 0.24535 0.04649 -0.05912 0.04036 16 2 C 1S -0.01098 0.02571 -0.03708 0.01861 0.09936 17 2S -0.05735 0.14973 -0.06719 0.05954 0.39068 18 2PX -0.04653 0.00077 0.02275 0.13653 0.08219 19 2PY -0.02971 0.03697 0.18844 0.13349 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0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 93 8 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 94 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 95 9 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 96 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 97 10 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 98 2S 0.00073 0.00001 0.00241 0.00001 0.00000 99 11 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 100 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 101 12 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 102 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 103 13 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 104 2S 0.00317 0.00127 0.00006 0.06229 -0.00265 105 14 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 106 2S 0.00795 0.03430 0.01458 0.01045 0.00285 86 87 88 89 90 86 4YY 0.00120 87 4ZZ -0.00020 0.00192 88 4XY 0.00000 0.00000 0.00130 89 4XZ 0.00000 0.00000 0.00000 0.00072 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 96 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 100 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 101 12 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 102 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 103 13 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 104 2S -0.00250 0.00708 0.00000 0.00012 0.00001 105 14 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 106 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 98 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00000 0.21637 98 2S 0.00001 0.11352 0.15729 99 11 H 1S 0.00000 -0.00001 -0.00064 0.21525 100 2S -0.00014 -0.00067 -0.00284 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00020 -0.00046 -0.00741 102 2S 0.00003 0.00021 0.00213 -0.00766 -0.02222 103 13 H 1S 0.00020 0.00000 0.00000 -0.00002 -0.00090 104 2S 0.00213 0.00000 0.00003 -0.00118 -0.00487 105 14 H 1S -0.00064 0.00000 0.00000 0.00000 -0.00005 106 2S -0.00284 0.00000 -0.00014 -0.00005 0.00002 101 102 103 104 105 101 12 H 1S 0.21337 102 2S 0.11382 0.16548 103 13 H 1S 0.00000 0.00047 0.21337 104 2S 0.00047 0.00576 0.11382 0.16548 105 14 H 1S -0.00002 -0.00118 -0.00046 -0.00766 0.21525 106 2S -0.00090 -0.00487 -0.00741 -0.02222 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56639 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99184 32 2S 0.70864 33 2PX 0.75978 34 2PY 0.73306 35 2PZ 0.57774 36 3S 0.50231 37 3PX 0.20188 38 3PY 0.20061 39 3PZ 0.43060 40 4XX 0.01005 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70624 79 2PY 0.69363 80 2PZ 0.71189 81 3S 0.59795 82 3PX 0.30105 83 3PY 0.25606 84 3PZ 0.33246 85 4XX 0.00163 86 4YY -0.00285 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00561 90 4YZ 0.00492 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.52574 102 2S 0.32476 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.665111 -0.032211 -0.039849 -0.028050 0.371966 2 C 0.665111 4.826546 0.435981 -0.032211 -0.027372 -0.035436 3 C -0.032211 0.435981 4.826546 0.665112 -0.035436 -0.027372 4 C -0.039849 -0.032211 0.665112 4.934232 0.371965 -0.028051 5 C -0.028050 -0.027372 -0.035436 0.371965 5.031065 0.372944 6 C 0.371966 -0.035436 -0.027372 -0.028051 0.372944 5.031065 7 H 0.005827 -0.047882 0.361585 -0.050021 0.006482 -0.000093 8 H -0.050021 0.361585 -0.047882 0.005827 -0.000093 0.006482 9 H 0.361438 -0.035830 0.005068 0.000278 0.003777 -0.051529 10 H 0.000278 0.005068 -0.035830 0.361438 -0.051529 0.003777 11 H 0.003799 0.000777 0.003142 -0.029602 0.364904 -0.032908 12 H 0.001472 0.003809 -0.007369 -0.041263 0.359874 -0.036899 13 H -0.041263 -0.007370 0.003809 0.001472 -0.036900 0.359874 14 H -0.029602 0.003142 0.000777 0.003799 -0.032908 0.364904 7 8 9 10 11 12 1 C 0.005827 -0.050021 0.361438 0.000278 0.003799 0.001472 2 C -0.047882 0.361585 -0.035830 0.005068 0.000777 0.003809 3 C 0.361585 -0.047882 0.005068 -0.035830 0.003142 -0.007369 4 C -0.050021 0.005827 0.000278 0.361438 -0.029602 -0.041263 5 C 0.006482 -0.000093 0.003777 -0.051529 0.364904 0.359874 6 C -0.000093 0.006482 -0.051529 0.003777 -0.032908 -0.036899 7 H 0.614979 -0.005102 -0.000167 -0.008026 -0.000148 -0.000178 8 H -0.005102 0.614978 -0.008025 -0.000167 0.000009 0.000007 9 H -0.000167 -0.008025 0.600691 0.000013 -0.000140 0.000035 10 H -0.008026 -0.000167 0.000013 0.600691 -0.004162 0.002543 11 H -0.000148 0.000009 -0.000140 -0.004162 0.599606 -0.037742 12 H -0.000178 0.000007 0.000035 0.002543 -0.037742 0.606490 13 H 0.000007 -0.000178 0.002543 0.000035 -0.006978 0.006698 14 H 0.000009 -0.000148 -0.004162 -0.000140 -0.000081 -0.006978 13 14 1 C -0.041263 -0.029602 2 C -0.007370 0.003142 3 C 0.003809 0.000777 4 C 0.001472 0.003799 5 C -0.036900 -0.032908 6 C 0.359874 0.364904 7 H 0.000007 0.000009 8 H -0.000178 -0.000148 9 H 0.002543 -0.004162 10 H 0.000035 -0.000140 11 H -0.006978 -0.000081 12 H 0.006698 -0.006978 13 H 0.606490 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.123125 2 C -0.115919 3 C -0.115919 4 C -0.123125 5 C -0.298724 6 C -0.298724 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.126011 11 H 0.139524 12 H 0.149503 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C 0.006810 3 C 0.006810 4 C 0.002886 5 C -0.009697 6 C -0.009697 Electronic spatial extent (au): = 508.2418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6590 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8885 YYYY= -295.4446 ZZZZ= -60.8320 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.1373 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609938621D+02 E-N=-9.769114300917D+02 KE= 2.310703023253D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570671 10 O -0.612571 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017483 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195926 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275050 24 V 0.087415 1.264769 25 V 0.097600 0.948793 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270640 30 V 0.173890 1.208529 31 V 0.194521 1.184216 32 V 0.212148 1.077907 33 V 0.234541 1.426754 34 V 0.256380 1.641253 35 V 0.269877 1.467275 36 V 0.342130 1.413706 37 V 0.408895 1.816888 38 V 0.482373 1.628603 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938945 43 V 0.586189 2.105783 44 V 0.601589 2.225646 45 V 0.608771 2.045150 46 V 0.637386 2.140978 47 V 0.643076 2.561531 48 V 0.648331 1.998517 49 V 0.661960 2.269027 50 V 0.724547 2.229228 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850221 2.671704 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725651 59 V 0.912473 2.524906 60 V 0.943353 2.608228 61 V 0.952761 2.654469 62 V 0.964984 2.506155 63 V 1.063316 2.192684 64 V 1.066503 2.232260 65 V 1.086375 2.133937 66 V 1.166672 2.259554 67 V 1.250756 2.325897 68 V 1.345359 2.443745 69 V 1.385948 2.442061 70 V 1.410979 2.481271 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578979 2.734062 74 V 1.598500 2.740597 75 V 1.703698 2.741707 76 V 1.727592 3.076562 77 V 1.852888 3.098461 78 V 1.861000 3.120664 79 V 1.902088 3.181702 80 V 1.933572 3.448196 81 V 1.943596 3.337606 82 V 2.007151 3.402458 83 V 2.036411 3.319205 84 V 2.054975 3.426345 85 V 2.181406 3.483695 86 V 2.187770 3.600061 87 V 2.226552 3.577725 88 V 2.238289 3.487726 89 V 2.327946 3.649376 90 V 2.383354 3.765000 91 V 2.389469 3.743269 92 V 2.520275 3.898883 93 V 2.530306 4.099590 94 V 2.559966 3.895595 95 V 2.609144 4.085041 96 V 2.679317 4.302161 97 V 2.691861 4.552064 98 V 2.744467 4.443222 99 V 2.945961 4.824675 100 V 3.174899 4.902442 101 V 4.099212 10.157297 102 V 4.160965 10.201534 103 V 4.172067 10.226329 104 V 4.373299 10.217894 105 V 4.386616 10.231128 106 V 4.602416 10.324146 Total kinetic energy from orbitals= 2.310703023253D+02 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RB3LYP|6-31G(d)|C6H8|HZ4315|20-Mar -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,0.4797757233,1.010 6844696,0.0437791571|C,1.6253495923,0.309582772,0.0697250984|C,1.62341 79263,-1.1382447676,-0.1678972139|C,0.4759304881,-1.8362243023,-0.1423 344111|C,-0.8321135919,-1.1471592851,0.1756507118|C,-0.8300318652,0.32 51841512,-0.2746509053|H,2.5734688286,-1.6370292264,-0.3463334707|H,2. 5766953721,0.8057774264,0.2484827834|H,0.4832542917,2.0892047926,0.186 1879479|H,0.4765198849,-2.9147502742,-0.2847424258|H,-1.6746058123,-1. 6775301326,-0.2836345654|H,-0.9981635488,-1.1994626105,1.2654826783|H, -0.9955667667,0.3779366185,-1.3645395978|H,-1.6712331023,0.8578485287, 0.1843462132||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD= 2.718e-009|RMSF=7.819e-006|Dipole=-0.1485143,0.0002017,-0.0000257|Quad rupole=1.1522408,0.8933478,-2.0455887,-0.0004123,0.0010271,0.3578713|P G=C01 [X(C6H8)]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 6 minutes 19.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:38:30 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Cyclohexadiene\Min(6-31G(d)).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4797757233,1.0106844696,0.0437791571 C,0,1.6253495923,0.309582772,0.0697250984 C,0,1.6234179263,-1.1382447676,-0.1678972139 C,0,0.4759304881,-1.8362243023,-0.1423344111 C,0,-0.8321135919,-1.1471592851,0.1756507118 C,0,-0.8300318652,0.3251841512,-0.2746509053 H,0,2.5734688286,-1.6370292264,-0.3463334707 H,0,2.5766953721,0.8057774264,0.2484827834 H,0,0.4832542917,2.0892047926,0.1861879479 H,0,0.4765198849,-2.9147502742,-0.2847424258 H,0,-1.6746058123,-1.6775301326,-0.2836345654 H,0,-0.9981635488,-1.1994626105,1.2654826783 H,0,-0.9955667667,0.3779366185,-1.3645395978 H,0,-1.6712331023,0.8578485287,0.1843462132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5123 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5397 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4048 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.8079 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 118.6677 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.715 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.715 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.5487 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4049 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.8079 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 111.9047 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 110.8646 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 108.4323 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(11,5,12) 105.9697 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.9047 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(1,6,14) 110.8646 calculate D2E/DX2 analytically ! ! A22 A(5,6,13) 109.5316 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 109.9452 calculate D2E/DX2 analytically ! ! A24 A(13,6,14) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.9343 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 176.8887 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -177.9059 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.917 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 30.0861 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -90.8336 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) 153.2288 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -153.857 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,13) 85.2232 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,14) -30.7144 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -13.7965 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 167.3556 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 167.3554 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,7) -11.4925 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.9339 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -177.9059 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,5) 176.8888 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,10) 0.9168 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 30.0858 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 153.2284 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) -90.8341 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -153.857 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -30.7145 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,12) 85.223 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -42.2174 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) 78.063 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,14) -165.8788 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -165.8787 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,13) -45.5983 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,14) 70.4599 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 78.063 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -161.6565 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,14) -45.5983 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479776 1.010684 0.043779 2 6 0 1.625350 0.309583 0.069725 3 6 0 1.623418 -1.138245 -0.167897 4 6 0 0.475930 -1.836224 -0.142334 5 6 0 -0.832114 -1.147159 0.175651 6 6 0 -0.830032 0.325184 -0.274651 7 1 0 2.573469 -1.637029 -0.346333 8 1 0 2.576695 0.805777 0.248483 9 1 0 0.483254 2.089205 0.186188 10 1 0 0.476520 -2.914750 -0.284742 11 1 0 -1.674606 -1.677530 -0.283635 12 1 0 -0.998164 -1.199463 1.265483 13 1 0 -0.995567 0.377937 -1.364540 14 1 0 -1.671233 0.857849 0.184346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343338 0.000000 3 C 2.443485 1.467199 0.000000 4 C 2.852988 2.443486 1.343338 0.000000 5 C 2.528781 2.858748 2.479464 1.512251 0.000000 6 C 1.512251 2.479463 2.858747 2.528781 1.539666 7 H 3.397959 2.204843 1.087760 2.116828 3.480005 8 H 2.116828 1.087760 2.204843 3.397959 3.929280 9 H 1.087887 2.117782 3.441189 3.939159 3.493473 10 H 3.939159 3.441189 2.117782 1.087887 2.246967 11 H 3.460500 3.868228 3.343828 2.161008 1.096371 12 H 2.926024 3.254209 2.988480 2.135502 1.103649 13 H 2.135502 2.988476 3.254203 2.926021 2.173665 14 H 2.161008 3.343829 3.868228 3.460500 2.173535 6 7 8 9 10 6 C 0.000000 7 H 3.929279 0.000000 8 H 3.480004 2.514184 0.000000 9 H 2.246967 4.305508 2.456331 0.000000 10 H 3.493473 2.456330 4.305507 5.026071 0.000000 11 H 2.173534 4.248730 4.952123 4.366393 2.481543 12 H 2.173667 3.942838 4.223138 3.764945 2.742280 13 H 1.103649 4.223132 3.942835 2.742281 3.764942 14 H 1.096371 4.952124 4.248732 2.481543 4.366393 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.419585 3.066792 0.000000 14 H 2.578209 2.419588 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113679 -1.425042 -0.064322 2 6 0 1.260204 -0.726150 -0.104182 3 6 0 1.260187 0.726178 0.104183 4 6 0 0.113648 1.425045 0.064319 5 6 0 -1.195272 0.731467 -0.239956 6 6 0 -1.195255 -0.731494 0.239957 7 1 0 2.210881 1.227180 0.272707 8 1 0 2.210908 -1.227131 -0.272706 9 1 0 0.115725 -2.506220 -0.184943 10 1 0 0.115670 2.506222 0.184940 11 1 0 -2.037125 1.272130 0.208370 12 1 0 -1.361067 0.761997 -1.330654 13 1 0 -1.361045 -0.762025 1.330656 14 1 0 -2.037097 -1.272176 -0.208366 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547741 5.0411584 2.6740021 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.214822895911 -2.692939327981 -0.121550961306 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.214822895911 -2.692939327981 -0.121550961306 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.214822895911 -2.692939327981 -0.121550961306 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214822895911 -2.692939327981 -0.121550961306 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.381439574275 -1.372225168823 -0.196875352431 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.381439574275 -1.372225168823 -0.196875352431 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.381439574275 -1.372225168823 -0.196875352431 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.381439574275 -1.372225168823 -0.196875352431 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.381408889023 1.372277030652 0.196877653107 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.381408889023 1.372277030652 0.196877653107 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.381408889023 1.372277030652 0.196877653107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.381408889023 1.372277030652 0.196877653107 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.214763613867 2.692943918595 0.121546121338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.214763613867 2.692943918595 0.121546121338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.214763613867 2.692943918595 0.121546121338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.214763613867 2.692943918595 0.121546121338 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.258736451620 1.382272754018 -0.453451829334 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.258736451620 1.382272754018 -0.453451829334 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.258736451620 1.382272754018 -0.453451829334 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.258736451620 1.382272754018 -0.453451829334 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.258704405992 -1.382322430909 0.453453081723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.258704405992 -1.382322430909 0.453453081723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.258704405992 -1.382322430909 0.453453081723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.258704405992 -1.382322430909 0.453453081723 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.177959392174 2.319034695431 0.515341553644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.177959392174 2.319034695431 0.515341553644 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.178011454194 -2.318942039966 -0.515340416978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.178011454194 -2.318942039966 -0.515340416978 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.218689036764 -4.736068736019 -0.349491748118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.218689036764 -4.736068736019 -0.349491748118 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.218584820629 4.736073614927 0.349486734657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.218584820629 4.736073614927 0.349486734657 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.849607439322 2.403977753448 0.393763102197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.849607439322 2.403977753448 0.393763102197 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.572043645738 1.439965679310 -2.514572131267 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.572043645738 1.439965679310 -2.514572131267 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.572002368276 -1.440017731528 2.514574761673 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.572002368276 -1.440017731528 2.514574761673 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.849555943211 -2.404063888918 -0.393754134387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.849555943211 -2.404063888918 -0.393754134387 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609938621 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Reactants\Cyclohexadiene\Min(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 22 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.10D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 0.02480 0.68789 0.69854 -0.11409 2 2S 0.00084 0.00113 0.03422 0.03475 -0.00615 3 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 4 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 5 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 6 3S 0.00313 0.00423 -0.01042 -0.01079 0.00523 7 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 8 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 9 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 10 4XX -0.00050 -0.00047 -0.00634 -0.00651 0.00087 11 4YY -0.00030 -0.00034 -0.00642 -0.00652 0.00094 12 4ZZ -0.00041 -0.00031 -0.00660 -0.00669 0.00096 13 4XY 0.00007 0.00012 0.00011 0.00009 -0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 16 2 C 1S 0.00112 0.00184 0.11309 0.10223 0.69260 17 2S -0.00011 0.00020 0.00513 0.00473 0.03442 18 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 19 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00252 0.00301 -0.00823 22 3PX -0.00016 0.00101 -0.00164 -0.00204 0.00130 23 3PY -0.00034 -0.00138 -0.00028 -0.00034 0.00074 24 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00122 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00128 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.00112 -0.00184 0.11438 -0.10078 0.69263 32 2S -0.00011 -0.00020 0.00519 -0.00467 0.03442 33 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 34 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 35 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 36 3S 0.00037 0.00226 0.00256 -0.00298 -0.00823 37 3PX -0.00016 -0.00101 -0.00166 0.00202 0.00130 38 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 39 3PZ 0.00002 -0.00014 -0.00023 0.00017 0.00014 40 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 41 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 42 4ZZ -0.00011 -0.00004 -0.00124 0.00106 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 45 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 46 4 C 1S 0.02271 -0.02480 0.69673 -0.68973 -0.11409 47 2S 0.00084 -0.00113 0.03466 -0.03431 -0.00615 48 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 49 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 50 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 51 3S 0.00313 -0.00423 -0.01056 0.01066 0.00523 52 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 53 3PY -0.00130 0.00170 0.00189 -0.00161 -0.00154 54 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 55 4XX -0.00050 0.00047 -0.00642 0.00643 0.00087 56 4YY -0.00030 0.00034 -0.00650 0.00644 0.00094 57 4ZZ -0.00041 0.00031 -0.00669 0.00661 0.00096 58 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 59 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 60 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 61 5 C 1S 0.70179 -0.70179 -0.02296 0.02479 0.00257 62 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 63 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 64 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 65 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01091 0.01836 0.00282 -0.00300 -0.00067 67 3PX -0.00104 0.00116 0.00165 -0.00115 -0.00021 68 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 69 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 72 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 74 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 75 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 76 6 C 1S 0.70168 0.70189 -0.02264 -0.02508 0.00257 77 2S 0.03530 0.03572 -0.00136 -0.00125 0.00008 78 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 79 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 80 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 81 3S -0.01090 -0.01836 0.00278 0.00304 -0.00067 82 3PX -0.00104 -0.00116 0.00163 0.00117 -0.00021 83 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 84 3PZ -0.00020 0.00101 0.00015 -0.00065 0.00015 85 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 86 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 87 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 88 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 89 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 90 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00094 0.00110 0.00008 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 99 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 101 12 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 102 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 103 13 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10186 -0.09271 0.01520 0.12679 -0.01449 2 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 3 2PX -0.00015 0.01119 -0.10978 -0.02206 0.16967 4 2PY -0.00014 0.05461 -0.01063 -0.02039 0.00572 5 2PZ 0.00001 0.00629 0.01062 -0.00578 -0.03167 6 3S 0.00799 0.11312 -0.02380 -0.19779 0.04087 7 3PX 0.00095 -0.00119 -0.01982 0.00003 0.04194 8 3PY 0.00296 0.00356 -0.00227 0.00034 0.00748 9 3PZ 0.00020 0.00043 0.00185 -0.00085 -0.00809 10 4XX 0.00065 0.00303 0.00195 -0.00255 -0.00213 11 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 12 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 13 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 14 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 15 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 16 2 C 1S 0.69477 -0.09472 0.10589 0.07315 -0.07804 17 2S 0.03505 0.18077 -0.20690 -0.14545 0.15889 18 2PX -0.00018 -0.05350 -0.00091 0.06342 -0.00987 19 2PY 0.00030 0.02014 -0.03760 0.08558 -0.09619 20 2PZ 0.00005 0.00799 -0.00638 0.00081 -0.01615 21 3S -0.01718 0.11809 -0.15158 -0.09249 0.11541 22 3PX 0.00370 -0.00463 -0.00865 -0.01138 0.02713 23 3PY -0.00300 0.00393 -0.00713 0.02163 -0.03018 24 3PZ -0.00070 0.00060 -0.00036 0.00231 -0.00820 25 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 26 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 27 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 28 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 29 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 30 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 31 3 C 1S -0.69475 -0.09472 0.10588 -0.07316 0.07804 32 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 33 2PX 0.00018 -0.05350 -0.00091 -0.06342 0.00987 34 2PY 0.00030 -0.02014 0.03760 0.08558 -0.09619 35 2PZ 0.00005 -0.00799 0.00638 0.00081 -0.01615 36 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 37 3PX -0.00370 -0.00463 -0.00865 0.01138 -0.02713 38 3PY -0.00300 -0.00393 0.00713 0.02163 -0.03018 39 3PZ -0.00070 -0.00060 0.00036 0.00231 -0.00820 40 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 41 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 42 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 43 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 44 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 45 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 46 4 C 1S 0.10185 -0.09271 0.01519 -0.12679 0.01449 47 2S 0.00550 0.17663 -0.02992 0.24689 -0.02807 48 2PX 0.00015 0.01119 -0.10978 0.02207 -0.16967 49 2PY -0.00014 -0.05461 0.01062 -0.02039 0.00572 50 2PZ 0.00001 -0.00629 -0.01062 -0.00578 -0.03167 51 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 52 3PX -0.00095 -0.00119 -0.01982 -0.00003 -0.04194 53 3PY 0.00296 -0.00356 0.00227 0.00034 0.00748 54 3PZ 0.00020 -0.00043 -0.00185 -0.00085 -0.00809 55 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 56 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 57 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 58 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 59 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 60 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 61 5 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 62 2S -0.00027 0.16567 0.21507 0.12106 0.20646 63 2PX 0.00004 0.03693 -0.02489 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 0.06396 0.09801 65 2PZ -0.00001 0.01382 0.01052 0.00032 -0.04015 66 3S 0.00313 0.13095 0.18364 0.10490 0.20506 67 3PX 0.00096 0.00843 -0.01144 0.00690 -0.00975 68 3PY -0.00038 -0.00474 -0.00567 0.01380 0.03514 69 3PZ 0.00051 -0.00131 0.00140 -0.00217 -0.01682 70 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 71 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 72 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 73 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 74 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 75 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 76 6 C 1S 0.00186 -0.08894 -0.11096 0.06273 0.10245 77 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 78 2PX -0.00004 0.03693 -0.02490 -0.04252 0.01910 79 2PY 0.00000 0.01987 0.04045 0.06396 0.09801 80 2PZ -0.00001 -0.01382 -0.01052 0.00032 -0.04015 81 3S -0.00313 0.13095 0.18364 -0.10491 -0.20506 82 3PX -0.00096 0.00843 -0.01144 -0.00690 0.00975 83 3PY -0.00038 0.00474 0.00567 0.01380 0.03514 84 3PZ 0.00051 0.00131 -0.00140 -0.00217 -0.01682 85 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 86 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 87 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 88 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 89 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 90 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 91 7 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 92 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 93 8 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 94 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 95 9 H 1S 0.00006 0.03672 -0.00651 -0.07585 0.00979 96 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 97 10 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 98 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 99 11 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 100 2S -0.00016 0.00579 0.01531 0.00892 0.03809 101 12 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 102 2S 0.00010 0.00153 0.01503 0.00566 0.03500 103 13 H 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3PY 0.93126 -0.43686 -0.04525 -0.01373 -0.79285 54 3PZ 0.17283 -0.04091 0.09425 -0.26720 -0.12217 55 4XX -0.20734 0.69292 -0.20752 -0.12671 0.60749 56 4YY -0.20387 -0.40999 0.35477 -0.05606 -0.49057 57 4ZZ 0.36963 -0.37156 -0.02401 0.08759 -0.19476 58 4XY 0.02915 -0.36437 -0.71637 0.67277 0.03183 59 4XZ -0.01007 -0.02198 -0.13996 0.04594 0.16766 60 4YZ -0.12062 -0.02325 0.00454 0.10219 -0.02277 61 5 C 1S 0.02142 0.01296 -0.04021 0.00247 0.04093 62 2S -0.13741 -0.05118 0.06129 -0.00528 0.03379 63 2PX 0.10113 -0.07693 0.18149 -0.12325 -0.11875 64 2PY 0.24723 -0.08380 0.09269 -0.14704 -0.06041 65 2PZ -0.05278 -0.02015 0.04129 0.00252 -0.03274 66 3S 0.26337 -0.13123 0.78769 -0.30383 -1.33060 67 3PX 0.54943 -0.08244 0.40511 -0.48230 -0.35062 68 3PY 0.71773 0.08264 0.28726 -0.69068 -0.00569 69 3PZ -0.03619 0.11134 0.15988 0.06734 -0.17216 70 4XX 0.56400 0.12125 0.18337 -0.33502 0.04201 71 4YY -0.60425 -0.17988 -0.07472 0.32339 -0.06793 72 4ZZ 0.13352 0.13025 -0.18106 0.00177 0.12511 73 4XY 0.09434 -0.18076 0.34377 -0.14870 -0.35469 74 4XZ 0.09999 -0.11251 0.20294 -0.08920 -0.04021 75 4YZ 0.35711 -0.17955 0.05323 -0.18035 -0.00546 76 6 C 1S -0.02142 0.01296 -0.04021 -0.00247 -0.04093 77 2S 0.13741 -0.05118 0.06129 0.00528 -0.03379 78 2PX -0.10114 -0.07693 0.18150 0.12325 0.11875 79 2PY 0.24723 0.08380 -0.09268 -0.14703 -0.06040 80 2PZ -0.05278 0.02015 -0.04129 0.00252 -0.03274 81 3S -0.26338 -0.13122 0.78769 0.30383 1.33060 82 3PX -0.54946 -0.08244 0.40511 0.48232 0.35062 83 3PY 0.71772 -0.08264 -0.28725 -0.69067 -0.00569 84 3PZ -0.03618 -0.11134 -0.15988 0.06733 -0.17216 85 4XX -0.56401 0.12125 0.18337 0.33503 -0.04199 86 4YY 0.60425 -0.17987 -0.07473 -0.32339 0.06791 87 4ZZ -0.13352 0.13025 -0.18106 -0.00177 -0.12511 88 4XY 0.09432 0.18077 -0.34376 -0.14869 -0.35470 89 4XZ 0.10000 0.11252 -0.20294 -0.08920 -0.04021 90 4YZ -0.35711 -0.17955 0.05322 0.18034 0.00546 91 7 H 1S -0.07208 -0.08629 0.15646 0.02818 -0.29325 92 2S 0.27400 -0.03584 -0.10992 -0.01451 -0.08908 93 8 H 1S 0.07208 -0.08629 0.15646 -0.02818 0.29325 94 2S -0.27400 -0.03584 -0.10992 0.01451 0.08908 95 9 H 1S -0.14757 0.19990 -0.17535 -0.03479 -0.22477 96 2S 0.24600 -0.02001 0.08335 -0.02742 -0.03529 97 10 H 1S 0.14757 0.19990 -0.17535 0.03479 0.22476 98 2S -0.24600 -0.02001 0.08335 0.02742 0.03529 99 11 H 1S -0.10333 -0.08784 0.07748 0.01833 -0.04307 100 2S -0.03958 0.02027 0.02455 -0.00970 0.14329 101 12 H 1S -0.06626 -0.01483 0.01268 0.03113 0.01736 102 2S 0.02651 0.05399 0.02064 0.00313 0.02254 103 13 H 1S 0.06626 -0.01483 0.01268 -0.03113 -0.01736 104 2S -0.02651 0.05399 0.02064 -0.00312 -0.02254 105 14 H 1S 0.10333 -0.08784 0.07748 -0.01833 0.04307 106 2S 0.03958 0.02027 0.02455 0.00970 -0.14329 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.15423 0.29764 -0.15022 -0.26763 0.04993 2 2S 1.08275 -1.85280 0.85752 1.52954 -0.18197 3 2PX 0.09429 -0.00880 -0.16063 -0.03694 0.17079 4 2PY 0.06784 0.04938 -0.06607 -0.14314 0.07329 5 2PZ 0.00089 0.01148 0.00393 -0.01663 -0.01551 6 3S 0.22230 -0.87025 0.68219 1.81963 -0.47890 7 3PX -0.00211 -0.00410 0.24112 -0.06701 -0.25749 8 3PY -0.02901 -0.03266 0.14487 0.44801 -0.17135 9 3PZ 0.01189 -0.00615 0.02046 0.08176 0.02369 10 4XX -0.52891 1.15413 -0.59309 -1.26207 0.25504 11 4YY -0.60130 1.15795 -0.61157 -1.03246 0.19084 12 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15762 13 4XY 0.04328 0.03134 -0.15123 -0.00858 0.14818 14 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 15 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 16 2 C 1S -0.27963 0.13919 0.17575 0.08568 -0.24333 17 2S 1.84344 -0.90977 -0.92896 -0.44106 1.43542 18 2PX -0.00396 0.10345 -0.15546 -0.14677 0.11659 19 2PY 0.04557 0.14529 -0.06797 -0.10166 -0.06251 20 2PZ 0.00596 0.00226 0.00575 0.00666 -0.03071 21 3S 0.62374 -0.40994 -0.88281 -0.77977 1.70170 22 3PX 0.03368 0.00592 0.25715 0.25135 -0.31456 23 3PY -0.02298 -0.16195 0.04601 0.03370 0.16259 24 3PZ -0.00461 -0.00351 -0.04075 -0.03647 0.05839 25 4XX -1.12497 0.42554 0.75035 0.44640 -1.00283 26 4YY -0.99224 0.60424 0.59778 0.35783 -1.16255 27 4ZZ -1.08017 0.55319 0.67230 0.29695 -0.90421 28 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 29 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 30 4YZ 0.02032 0.02239 -0.02345 -0.01156 -0.02996 31 3 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 32 2S 1.84344 0.90976 -0.92896 -0.44111 -1.43540 33 2PX -0.00396 -0.10345 -0.15546 -0.14678 -0.11659 34 2PY -0.04557 0.14528 0.06797 0.10166 -0.06252 35 2PZ -0.00596 0.00226 -0.00575 -0.00666 -0.03071 36 3S 0.62375 0.40994 -0.88282 -0.77981 -1.70168 37 3PX 0.03368 -0.00592 0.25716 0.25136 0.31455 38 3PY 0.02298 -0.16195 -0.04600 -0.03369 0.16260 39 3PZ 0.00461 -0.00351 0.04075 0.03648 0.05839 40 4XX -1.12497 -0.42553 0.75035 0.44643 1.00282 41 4YY -0.99224 -0.60424 0.59778 0.35786 1.16253 42 4ZZ -1.08017 -0.55318 0.67230 0.29698 0.90420 43 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 44 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 45 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 46 4 C 1S -0.15423 -0.29764 -0.15022 -0.26763 -0.04993 47 2S 1.08276 1.85281 0.85751 1.52954 0.18192 48 2PX 0.09429 0.00880 -0.16063 -0.03695 -0.17079 49 2PY -0.06784 0.04938 0.06607 0.14315 0.07328 50 2PZ -0.00089 0.01148 -0.00393 0.01663 -0.01551 51 3S 0.22230 0.87025 0.68219 1.81964 0.47885 52 3PX -0.00211 0.00410 0.24112 -0.06699 0.25750 53 3PY 0.02901 -0.03266 -0.14487 -0.44802 -0.17132 54 3PZ -0.01189 -0.00614 -0.02046 -0.08175 0.02370 55 4XX -0.52891 -1.15414 -0.59309 -1.26208 -0.25501 56 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19080 57 4ZZ -0.59618 -1.15499 -0.55077 -1.00192 -0.15759 58 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 59 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 60 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 61 5 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24995 62 2S 0.56274 0.45019 1.48977 -1.14850 1.36347 63 2PX 0.04827 0.04791 -0.01424 0.08877 -0.02109 64 2PY -0.00805 0.06553 -0.01956 0.02438 0.06179 65 2PZ 0.00275 0.02216 0.01154 0.00910 -0.02084 66 3S 0.30115 0.59238 1.05837 -1.36807 1.65954 67 3PX -0.09426 -0.02885 -0.00747 -0.27254 -0.00208 68 3PY 0.08626 -0.16052 0.09274 -0.05034 -0.12195 69 3PZ 0.07184 -0.04362 -0.03896 0.06535 0.01082 70 4XX -0.31970 -0.24234 -1.00337 0.93025 -0.91211 71 4YY -0.31003 -0.37257 -0.91112 0.77928 -1.07319 72 4ZZ -0.35848 -0.38354 -1.05724 0.78601 -0.94062 73 4XY 0.04584 0.07325 0.03003 0.10514 -0.00160 74 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 75 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 76 6 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 77 2S 0.56274 -0.45018 1.48976 -1.14854 -1.36343 78 2PX 0.04827 -0.04792 -0.01424 0.08877 0.02109 79 2PY 0.00805 0.06553 0.01956 -0.02438 0.06179 80 2PZ -0.00275 0.02216 -0.01154 -0.00910 -0.02084 81 3S 0.30115 -0.59238 1.05838 -1.36812 -1.65950 82 3PX -0.09426 0.02885 -0.00747 -0.27254 0.00209 83 3PY -0.08626 -0.16052 -0.09274 0.05034 -0.12195 84 3PZ -0.07184 -0.04362 0.03896 -0.06535 0.01082 85 4XX -0.31970 0.24234 -1.00337 0.93028 0.91208 86 4YY -0.31003 0.37257 -0.91112 0.77931 1.07317 87 4ZZ -0.35848 0.38354 -1.05724 0.78604 0.94060 88 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 89 4XZ -0.01899 0.03494 -0.02542 -0.04737 0.00440 90 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 91 7 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 92 2S -0.24046 -0.07152 0.06757 0.04230 0.14236 93 8 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 94 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 95 9 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 96 2S -0.12292 0.22120 -0.09179 -0.12081 0.00691 97 10 H 1S 0.07922 0.12058 0.07728 0.08244 0.02682 98 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 99 11 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 100 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 101 12 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 102 2S -0.09994 -0.17781 -0.32740 0.21301 -0.29341 103 13 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 104 2S -0.09994 0.17780 -0.32740 0.21302 0.29340 105 14 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 106 2S -0.15973 0.08199 -0.26727 0.14749 0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.16089 2 2S 0.92108 3 2PX -0.09238 4 2PY -0.11559 5 2PZ -0.00896 6 3S 1.89204 7 3PX -0.06218 8 3PY 0.49220 9 3PZ 0.07187 10 4XX -0.91519 11 4YY -0.65584 12 4ZZ -0.57211 13 4XY -0.01871 14 4XZ 0.06603 15 4YZ 0.00214 16 2 C 1S 0.20181 17 2S -1.09517 18 2PX -0.15666 19 2PY 0.02337 20 2PZ 0.01228 21 3S -2.08012 22 3PX 0.55752 23 3PY -0.36123 24 3PZ -0.08320 25 4XX 0.86512 26 4YY 1.01232 27 4ZZ 0.71546 28 4XY 0.14876 29 4XZ 0.00524 30 4YZ 0.04613 31 3 C 1S -0.20181 32 2S 1.09517 33 2PX 0.15666 34 2PY 0.02337 35 2PZ 0.01228 36 3S 2.08012 37 3PX -0.55751 38 3PY -0.36125 39 3PZ -0.08320 40 4XX -0.86513 41 4YY -1.01231 42 4ZZ -0.71546 43 4XY 0.14876 44 4XZ 0.00524 45 4YZ -0.04613 46 4 C 1S 0.16089 47 2S -0.92108 48 2PX 0.09238 49 2PY -0.11559 50 2PZ -0.00896 51 3S -1.89205 52 3PX 0.06217 53 3PY 0.49220 54 3PZ 0.07187 55 4XX 0.91519 56 4YY 0.65584 57 4ZZ 0.57211 58 4XY -0.01871 59 4XZ 0.06603 60 4YZ -0.00214 61 5 C 1S -0.24732 62 2S 1.28129 63 2PX -0.05883 64 2PY 0.01889 65 2PZ -0.04634 66 3S 2.45931 67 3PX 0.23203 68 3PY -0.19083 69 3PZ 0.16297 70 4XX -0.99266 71 4YY -1.08152 72 4ZZ -0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ 0.03348 76 6 C 1S 0.24732 77 2S -1.28129 78 2PX 0.05883 79 2PY 0.01889 80 2PZ -0.04634 81 3S -2.45931 82 3PX -0.23203 83 3PY -0.19084 84 3PZ 0.16296 85 4XX 0.99266 86 4YY 1.08152 87 4ZZ 0.87873 88 4XY -0.08129 89 4XZ -0.01537 90 4YZ -0.03348 91 7 H 1S 0.06611 92 2S -0.04924 93 8 H 1S -0.06611 94 2S 0.04924 95 9 H 1S 0.03558 96 2S -0.08995 97 10 H 1S -0.03558 98 2S 0.08995 99 11 H 1S -0.00601 100 2S -0.30359 101 12 H 1S -0.03138 102 2S -0.22426 103 13 H 1S 0.03138 104 2S 0.22426 105 14 H 1S 0.00601 106 2S 0.30359 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05313 2 2S -0.06409 0.32777 3 2PX -0.00430 0.00281 0.41172 4 2PY 0.00009 0.00464 0.01376 0.41497 5 2PZ 0.00048 0.00197 -0.00968 0.00841 0.33537 6 3S -0.16576 0.26498 0.01310 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0.00000 0.00000 -0.00005 106 2S -0.00284 0.00000 -0.00014 -0.00005 0.00002 101 102 103 104 105 101 12 H 1S 0.21337 102 2S 0.11382 0.16548 103 13 H 1S 0.00000 0.00047 0.21337 104 2S 0.00047 0.00576 0.11382 0.16548 105 14 H 1S -0.00002 -0.00118 -0.00046 -0.00766 0.21525 106 2S -0.00090 -0.00487 -0.00741 -0.02222 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56639 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99184 32 2S 0.70864 33 2PX 0.75978 34 2PY 0.73306 35 2PZ 0.57774 36 3S 0.50231 37 3PX 0.20188 38 3PY 0.20061 39 3PZ 0.43060 40 4XX 0.01005 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70624 79 2PY 0.69363 80 2PZ 0.71189 81 3S 0.59795 82 3PX 0.30105 83 3PY 0.25606 84 3PZ 0.33246 85 4XX 0.00163 86 4YY -0.00285 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00561 90 4YZ 0.00492 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.52574 102 2S 0.32476 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.665112 -0.032211 -0.039849 -0.028050 0.371966 2 C 0.665112 4.826546 0.435981 -0.032211 -0.027372 -0.035436 3 C -0.032211 0.435981 4.826546 0.665112 -0.035436 -0.027372 4 C -0.039849 -0.032211 0.665112 4.934232 0.371965 -0.028051 5 C -0.028050 -0.027372 -0.035436 0.371965 5.031066 0.372944 6 C 0.371966 -0.035436 -0.027372 -0.028051 0.372944 5.031065 7 H 0.005827 -0.047882 0.361585 -0.050021 0.006482 -0.000093 8 H -0.050021 0.361585 -0.047882 0.005827 -0.000093 0.006482 9 H 0.361438 -0.035830 0.005068 0.000278 0.003777 -0.051529 10 H 0.000278 0.005068 -0.035830 0.361438 -0.051529 0.003777 11 H 0.003799 0.000777 0.003142 -0.029602 0.364904 -0.032908 12 H 0.001472 0.003809 -0.007369 -0.041263 0.359874 -0.036899 13 H -0.041263 -0.007370 0.003809 0.001472 -0.036900 0.359874 14 H -0.029602 0.003142 0.000777 0.003799 -0.032908 0.364904 7 8 9 10 11 12 1 C 0.005827 -0.050021 0.361438 0.000278 0.003799 0.001472 2 C -0.047882 0.361585 -0.035830 0.005068 0.000777 0.003809 3 C 0.361585 -0.047882 0.005068 -0.035830 0.003142 -0.007369 4 C -0.050021 0.005827 0.000278 0.361438 -0.029602 -0.041263 5 C 0.006482 -0.000093 0.003777 -0.051529 0.364904 0.359874 6 C -0.000093 0.006482 -0.051529 0.003777 -0.032908 -0.036899 7 H 0.614979 -0.005102 -0.000167 -0.008026 -0.000148 -0.000178 8 H -0.005102 0.614979 -0.008025 -0.000167 0.000009 0.000007 9 H -0.000167 -0.008025 0.600691 0.000013 -0.000140 0.000035 10 H -0.008026 -0.000167 0.000013 0.600691 -0.004162 0.002543 11 H -0.000148 0.000009 -0.000140 -0.004162 0.599606 -0.037742 12 H -0.000178 0.000007 0.000035 0.002543 -0.037742 0.606490 13 H 0.000007 -0.000178 0.002543 0.000035 -0.006978 0.006698 14 H 0.000009 -0.000148 -0.004162 -0.000140 -0.000081 -0.006978 13 14 1 C -0.041263 -0.029602 2 C -0.007370 0.003142 3 C 0.003809 0.000777 4 C 0.001472 0.003799 5 C -0.036900 -0.032908 6 C 0.359874 0.364904 7 H 0.000007 0.000009 8 H -0.000178 -0.000148 9 H 0.002543 -0.004162 10 H 0.000035 -0.000140 11 H -0.006978 -0.000081 12 H 0.006698 -0.006978 13 H 0.606490 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.123125 2 C -0.115919 3 C -0.115919 4 C -0.123125 5 C -0.298724 6 C -0.298724 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.126011 11 H 0.139524 12 H 0.149503 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C 0.006810 3 C 0.006810 4 C 0.002886 5 C -0.009697 6 C -0.009697 APT charges: 1 1 C -0.029414 2 C 0.000927 3 C 0.000927 4 C -0.029413 5 C 0.103924 6 C 0.103924 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.002467 11 H -0.031001 12 H -0.043327 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 2 C 0.002284 3 C 0.002284 4 C -0.031880 5 C 0.029596 6 C 0.029596 Electronic spatial extent (au): = 508.2418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6590 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8885 YYYY= -295.4446 ZZZZ= -60.8320 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.1373 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609938621D+02 E-N=-9.769114286160D+02 KE= 2.310703019192D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570671 10 O -0.612571 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017483 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195926 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275050 24 V 0.087415 1.264769 25 V 0.097600 0.948794 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270640 30 V 0.173890 1.208529 31 V 0.194521 1.184216 32 V 0.212148 1.077907 33 V 0.234541 1.426754 34 V 0.256380 1.641253 35 V 0.269877 1.467275 36 V 0.342130 1.413706 37 V 0.408895 1.816888 38 V 0.482373 1.628603 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938945 43 V 0.586189 2.105783 44 V 0.601589 2.225646 45 V 0.608771 2.045150 46 V 0.637386 2.140978 47 V 0.643076 2.561531 48 V 0.648331 1.998517 49 V 0.661960 2.269027 50 V 0.724547 2.229228 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850221 2.671704 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647932 58 V 0.909485 2.725651 59 V 0.912473 2.524906 60 V 0.943353 2.608228 61 V 0.952761 2.654469 62 V 0.964984 2.506155 63 V 1.063316 2.192684 64 V 1.066503 2.232260 65 V 1.086375 2.133937 66 V 1.166672 2.259554 67 V 1.250756 2.325897 68 V 1.345359 2.443745 69 V 1.385948 2.442061 70 V 1.410979 2.481271 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578979 2.734062 74 V 1.598500 2.740597 75 V 1.703698 2.741707 76 V 1.727592 3.076562 77 V 1.852888 3.098461 78 V 1.861000 3.120664 79 V 1.902088 3.181702 80 V 1.933572 3.448196 81 V 1.943596 3.337606 82 V 2.007151 3.402458 83 V 2.036411 3.319205 84 V 2.054975 3.426345 85 V 2.181406 3.483695 86 V 2.187770 3.600061 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383354 3.765000 91 V 2.389469 3.743269 92 V 2.520275 3.898883 93 V 2.530306 4.099590 94 V 2.559966 3.895595 95 V 2.609144 4.085041 96 V 2.679317 4.302161 97 V 2.691861 4.552064 98 V 2.744467 4.443222 99 V 2.945961 4.824675 100 V 3.174899 4.902442 101 V 4.099212 10.157297 102 V 4.160965 10.201534 103 V 4.172067 10.226329 104 V 4.373299 10.217894 105 V 4.386616 10.231128 106 V 4.602416 10.324145 Total kinetic energy from orbitals= 2.310703019192D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5864 -7.8243 -4.9384 0.0006 0.0009 0.0011 Low frequencies --- 189.1917 300.9974 480.9310 Diagonal vibrational polarizability: 0.9949307 1.1421501 3.9889976 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1917 300.9969 480.9310 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 2 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 3 6 0.02 0.01 -0.09 0.02 0.03 -0.13 0.11 0.11 0.04 4 6 0.02 0.01 -0.05 0.00 0.00 0.18 0.09 0.05 -0.05 5 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 6 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 7 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 8 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 9 1 0.06 -0.03 0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 10 1 0.06 0.03 -0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 11 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 12 1 -0.29 0.28 0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 13 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 14 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3767 572.5835 674.7488 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 2 6 0.00 0.02 -0.17 0.21 0.03 0.03 0.05 -0.04 0.02 3 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 4 6 0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 5 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 6 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 0.02 0.04 0.01 7 1 -0.04 -0.08 0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 8 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 9 1 0.01 0.02 -0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 10 1 0.01 -0.02 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 11 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 12 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 13 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 14 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2533 781.6810 858.7750 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0425 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 2 6 -0.09 0.06 0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 3 6 0.09 0.06 0.02 0.01 0.04 -0.13 0.08 0.02 0.04 4 6 0.02 -0.05 0.08 0.01 0.05 -0.03 0.10 0.13 0.03 5 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 6 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 7 1 0.13 0.06 -0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 8 1 -0.13 0.06 -0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 9 1 0.07 -0.02 -0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 10 1 -0.07 -0.02 -0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 11 1 0.13 -0.16 0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 12 1 -0.22 0.42 -0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 13 1 0.22 0.42 -0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 14 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 938.2298 971.2270 972.5727 Red. masses -- 2.2687 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 2 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 3 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 4 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 5 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 6 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 7 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 8 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 9 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 10 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 11 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 12 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 13 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 14 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 989.2768 1012.6123 1053.4399 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 2 6 0.01 -0.02 0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 3 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 4 6 -0.01 -0.01 0.05 0.01 0.17 -0.01 -0.01 0.01 0.10 5 6 0.00 0.02 0.01 0.17 -0.09 -0.03 0.02 0.01 -0.18 6 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 0.02 -0.01 0.18 7 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 0.04 0.01 -0.14 8 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 0.04 -0.01 0.14 9 1 0.04 -0.04 0.39 0.00 0.14 0.21 -0.02 -0.04 0.14 10 1 0.04 0.04 -0.39 0.00 0.14 0.21 -0.02 0.04 -0.14 11 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 0.28 0.02 0.29 12 1 0.06 0.04 0.00 -0.09 0.21 0.02 -0.48 0.12 -0.09 13 1 0.06 -0.04 0.00 0.09 0.21 0.02 -0.48 -0.12 0.09 14 1 -0.01 -0.03 0.02 -0.26 -0.19 0.26 0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0508 1182.5797 1201.1936 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 2 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 4 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 6 0.06 0.13 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 6 6 0.06 -0.13 0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 7 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 8 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 9 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 10 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 11 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 12 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 13 1 0.21 -0.26 0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 14 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4658 1280.9259 1369.8368 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0329 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 2 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 3 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 4 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 5 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 6 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 7 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 8 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 9 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 10 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 11 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 12 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 13 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 14 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4028 1418.5334 1456.0636 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4581 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 2 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 3 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 4 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 5 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 7 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 8 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 9 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 10 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 11 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 12 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 13 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 14 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 25 26 27 A A A Frequencies -- 1499.0531 1510.5903 1659.4685 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 2 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 3 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 5 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 6 6 -0.04 -0.03 0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 7 1 -0.01 0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 8 1 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 9 1 -0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 10 1 0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 11 1 -0.16 0.10 -0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 12 1 -0.42 0.24 0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 13 1 0.42 0.24 0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 14 1 0.16 0.10 -0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2933 2979.8625 2991.0199 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3927 5.6234 5.6396 IR Inten -- 0.5248 14.8650 63.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 6 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 7 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.12 0.03 0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 12 1 0.07 -0.01 -0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 13 1 -0.07 -0.01 -0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 14 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6339 3075.9584 3166.1225 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3606 41.9968 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 6 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 9 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 11 1 0.53 -0.33 -0.29 0.54 -0.35 -0.29 0.02 -0.01 -0.01 12 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 13 1 0.03 0.01 -0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 -0.29 0.54 0.35 0.29 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2069 3187.6913 3197.0596 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6161 IR Inten -- 7.3288 58.2534 23.5382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 2 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 3 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.35 0.19 0.06 0.38 0.19 0.07 0.50 0.27 0.09 8 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 9 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 10 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.40 0.05 11 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03696 358.00129 674.92137 X 1.00000 0.00006 0.00000 Y -0.00006 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.27 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.35 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328039D-43 -43.484075 -100.125783 Total V=0 0.994774D+13 12.997724 29.928366 Vib (Bot) 0.110803D-55 -55.955447 -128.842177 Vib (Bot) 1 0.105818D+01 0.024560 0.056551 Vib (Bot) 2 0.631468D+00 -0.199649 -0.459708 Vib (Bot) 3 0.347478D+00 -0.459072 -1.057053 Vib (Bot) 4 0.310961D+00 -0.507294 -1.168086 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336010D+01 0.526353 1.211972 Vib (V=0) 1 0.167036D+01 0.222811 0.513040 Vib (V=0) 2 0.130545D+01 0.115761 0.266549 Vib (V=0) 3 0.110889D+01 0.044887 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085085 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017365 -0.000000066 -0.000000890 2 6 -0.000008169 0.000017421 0.000001073 3 6 -0.000008255 -0.000017438 -0.000000812 4 6 0.000017280 -0.000000012 0.000000443 5 6 -0.000018869 0.000010723 0.000007615 6 6 -0.000018920 -0.000010740 -0.000007561 7 1 0.000001358 0.000002075 0.000001776 8 1 0.000001325 -0.000002059 -0.000001824 9 1 0.000001328 -0.000000203 -0.000003107 10 1 0.000001345 0.000000239 0.000003221 11 1 0.000005789 0.000000627 0.000001047 12 1 0.000001331 -0.000002033 -0.000004424 13 1 0.000001337 0.000002151 0.000004451 14 1 0.000005755 -0.000000686 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018920 RMS 0.000007820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012791 RMS 0.000003351 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019119 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R2 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.77260 0.00001 0.00000 0.00003 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.08560 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R13 2.08560 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A2 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A3 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A4 2.10687 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06907 0.00000 0.00000 -0.00003 -0.00003 2.06903 A7 2.10687 0.00000 0.00000 0.00001 0.00001 2.10689 A8 2.06907 0.00000 0.00000 -0.00004 -0.00004 2.06903 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A11 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A16 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D2 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D3 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D4 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D5 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D6 -1.58535 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D7 2.67435 0.00000 0.00000 -0.00025 -0.00025 2.67410 D8 -2.68531 0.00000 0.00000 -0.00024 -0.00024 -2.68555 D9 1.48743 0.00000 0.00000 -0.00032 -0.00032 1.48711 D10 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D11 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D12 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D13 2.92090 0.00000 0.00000 0.00014 0.00014 2.92104 D14 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D15 -0.03375 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D16 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D17 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D18 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D19 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D20 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 -1.58535 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D22 -2.68531 0.00000 0.00000 -0.00024 -0.00024 -2.68555 D23 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D24 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D25 -0.73683 0.00000 0.00000 0.00035 0.00035 -0.73648 D26 1.36246 0.00000 0.00000 0.00038 0.00038 1.36283 D27 -2.89513 0.00000 0.00000 0.00039 0.00039 -2.89474 D28 -2.89513 0.00000 0.00000 0.00039 0.00039 -2.89474 D29 -0.79584 0.00000 0.00000 0.00042 0.00042 -0.79542 D30 1.22976 0.00000 0.00000 0.00044 0.00044 1.23019 D31 1.36246 0.00000 0.00000 0.00038 0.00038 1.36283 D32 -2.82144 0.00000 0.00000 0.00041 0.00041 -2.82103 D33 -0.79584 0.00000 0.00000 0.00042 0.00042 -0.79542 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-4.932316D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1036 -DE/DX = 0.0 ! ! R13 R(6,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4048 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.8079 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.6677 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.715 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.5487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.715 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5487 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8079 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9047 -DE/DX = 0.0 ! ! A14 A(4,5,11) 110.8646 -DE/DX = 0.0 ! ! A15 A(4,5,12) 108.4323 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.9451 -DE/DX = 0.0 ! ! A17 A(6,5,12) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,5,12) 105.9697 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9047 -DE/DX = 0.0 ! ! A20 A(1,6,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(1,6,14) 110.8646 -DE/DX = 0.0 ! ! A22 A(5,6,13) 109.5316 -DE/DX = 0.0 ! ! A23 A(5,6,14) 109.9452 -DE/DX = 0.0 ! ! A24 A(13,6,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9343 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.8887 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -177.9059 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 30.0861 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -90.8336 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 153.2288 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -153.857 -DE/DX = 0.0 ! ! D9 D(9,1,6,13) 85.2232 -DE/DX = 0.0 ! ! D10 D(9,1,6,14) -30.7144 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.7965 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 167.3556 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 167.3554 -DE/DX = 0.0 ! ! D14 D(8,2,3,7) -11.4925 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.9339 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -177.9059 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) 176.8888 -DE/DX = 0.0 ! ! D18 D(7,3,4,10) 0.9168 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 30.0858 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 153.2284 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -90.8341 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -153.857 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -30.7145 -DE/DX = 0.0 ! ! D24 D(10,4,5,12) 85.223 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -42.2174 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 78.063 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) -165.8788 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -165.8787 -DE/DX = 0.0 ! ! D29 D(11,5,6,13) -45.5983 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) 70.4599 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 78.063 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -161.6565 -DE/DX = 0.0 ! ! D33 D(12,5,6,14) -45.5983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RB3LYP|6-31G(d)|C6H8|HZ4315|20-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.4797757233,1.0106844696,0.043779 1571|C,1.6253495923,0.309582772,0.0697250984|C,1.6234179263,-1.1382447 676,-0.1678972139|C,0.4759304881,-1.8362243023,-0.1423344111|C,-0.8321 135919,-1.1471592851,0.1756507118|C,-0.8300318652,0.3251841512,-0.2746 509053|H,2.5734688286,-1.6370292264,-0.3463334707|H,2.5766953721,0.805 7774264,0.2484827834|H,0.4832542917,2.0892047926,0.1861879479|H,0.4765 198849,-2.9147502742,-0.2847424258|H,-1.6746058123,-1.6775301326,-0.28 36345654|H,-0.9981635488,-1.1994626105,1.2654826783|H,-0.9955667667,0. 3779366185,-1.3645395978|H,-1.6712331023,0.8578485287,0.1843462132||Ve 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:45:53 2018.